Ebook Computational Multiscale Modeling of Fluids and Solids Theory and Applications 3Rd Edition Martin Oliver Steinhauser Online PDF All Chapter

Computational Multiscale Modeling of
Fluids and Solids Theory and

Applications 3rd Edition Martin Oliver
Steinhauser
Visit to download the full and correct content document:
https://ebookmeta.com/product/computational-multiscale-modeling-of-fluids-and-solid
s-theory-and-applications-3rd-edition-martin-oliver-steinhauser/
More products digital (pdf, epub, mobi) instant
download maybe you interests ...
Multiscale Biomechanics: Theory And Applications 1st

Edition Soheil Mohammadi
https://ebookmeta.com/product/multiscale-biomechanics-theory-and-
applications-1st-edition-soheil-mohammadi/
Computational geomechanics theory and applications

Second Edition B. A. Schrefler
https://ebookmeta.com/product/computational-geomechanics-theory-
and-applications-second-edition-b-a-schrefler/
Introduction to Computational Nanomechanics: Multiscale

and Statistical Simulations 1st Edition Shaofan Li
https://ebookmeta.com/product/introduction-to-computational-
nanomechanics-multiscale-and-statistical-simulations-1st-edition-
shaofan-li/
Computational Structural Concrete Theory and

Applications 2nd Edition Ulrich Haussler-Combe
https://ebookmeta.com/product/computational-structural-concrete-
theory-and-applications-2nd-edition-ulrich-haussler-combe/
Multiscale Modeling Approaches for Composites 1st
Edition George Chatzigeorgiou
https://ebookmeta.com/product/multiscale-modeling-approaches-for-
composites-1st-edition-george-chatzigeorgiou/
Optimization for Chemical and Biochemical Engineering:

Theory, Algorithms, Modeling and Applications 1st
Edition Vassilios S. Vassiliadis
https://ebookmeta.com/product/optimization-for-chemical-and-
biochemical-engineering-theory-algorithms-modeling-and-
applications-1st-edition-vassilios-s-vassiliadis/
Artificial Intelligence Theory and Applications 973

Studies in Computational Intelligence 973 Endre Pap
(Editor)
https://ebookmeta.com/product/artificial-intelligence-theory-and-
applications-973-studies-in-computational-intelligence-973-endre-
pap-editor/
Handbook of Personality Theory and Research 4th Edition

Oliver P. John
https://ebookmeta.com/product/handbook-of-personality-theory-and-
research-4th-edition-oliver-p-john/
Bayesian Modeling and Computation in Python 1st Edition

Martin
https://ebookmeta.com/product/bayesian-modeling-and-computation-
in-python-1st-edition-martin/
Graduate Texts in Physics
Martin Oliver Steinhauser
Computational
Multiscale Modeling
of Fluids and Solids
Theory and Applications
Third Edition
Series Editors
Kurt H. Becker, NYU Polytechnic School of Engineering, Brooklyn, NY, USA
Jean-Marc Di Meglio, Matière et Systèmes Complexes, Bâtiment Condorcet,
Université Paris Diderot, Paris, France
Sadri Hassani, Department of Physics, Illinois State University, Normal, IL, USA
Morten Hjorth-Jensen, Department of Physics, Blindern, University of Oslo, Oslo,
Norway
Bill Munro, NTT Basic Research Laboratories, Atsugi, Japan
Richard Needs, Cavendish Laboratory, University of Cambridge, Cambridge, UK
William T. Rhodes, Department of Computer and Electrical Engineering and
Computer Science, Florida Atlantic University, Boca Raton, FL, USA
Susan Scott, Australian National University, Acton, Australia
H. Eugene Stanley, Center for Polymer Studies, Physics Department, Boston
University, Boston, MA, USA
Martin Stutzmann, Walter Schottky Institute, Technical University of Munich,
Garching, Germany
Andreas Wipf, Institute of Theoretical Physics, Friedrich-Schiller-University Jena,
Jena, Germany
Graduate Texts in Physics publishes core learning/teaching material for graduate- and
advanced-level undergraduate courses on topics of current and emerging fields within
physics, both pure and applied. These textbooks serve students at the MS- or
PhD-level and their instructors as comprehensive sources of principles, definitions,
derivations, experiments and applications (as relevant) for their mastery and teaching,
respectively. International in scope and relevance, the textbooks correspond to course
syllabi sufficiently to serve as required reading. Their didactic style, comprehensive-
ness and coverage of fundamental material also make them suitable as introductions
or references for scientists entering, or requiring timely knowledge of, a research field.
More information about this series at https://link.springer.com/bookseries/8431

Computational Multiscale
Modeling of Fluids
and Solids
Theory and Applications
Third Edition
123
Department of Computer Science
and Engineering
Frankfurt University of Applied Sciences
Frankfurt am Main, Germany
ISSN 1868-4513 ISSN 1868-4521 (electronic)

ISBN 978-3-030-98953-8 ISBN 978-3-030-98954-5 (eBook)
https://doi.org/10.1007/978-3-030-98954-5
1st & 2nd editions: © Springer-Verlag Berlin Heidelberg 2008, 2017
3rd edition: © Springer Nature Switzerland AG 2022
This work is subject to copyright. All rights are reserved by the Publisher, whether the whole or part
of the material is concerned, specifically the rights of translation, reprinting, reuse of illustrations,
recitation, broadcasting, reproduction on microfilms or in any other physical way, and transmission
or information storage and retrieval, electronic adaptation, computer software, or by similar or dissimilar
methodology now known or hereafter developed.
The use of general descriptive names, registered names, trademarks, service marks, etc. in this
publication does not imply, even in the absence of a specific statement, that such names are exempt from
the relevant protective laws and regulations and therefore free for general use.
The publisher, the authors, and the editors are safe to assume that the advice and information in this
book are believed to be true and accurate at the date of publication. Neither the publisher nor the
authors or the editors give a warranty, expressed or implied, with respect to the material contained
herein or for any errors or omissions that may have been made. The publisher remains neutral with regard
to jurisdictional claims in published maps and institutional affiliations.
This Springer imprint is published by the registered company Springer Nature Switzerland AG
The registered company address is: Gewerbestrasse 11, 6330 Cham, Switzerland
To Katrin, Pia and Sven.
Preface to the Third Edition
Shortly after the publication of the very successful second edition of Computational
Multiscale Modeling of Fluids and Solids—Theory and Applications, I was asked
by the publisher to prepare an extended third edition with a focus on using the book
as a standard text in university courses on computational sciences. In fact, I myself
have been using material from the book for several of my courses relating to
computational sciences that I taught during the last decade.
This monograph actually was the first of its kind, summarizing and presenting
both the physical and mathematical foundations of the field of computational
multiscale modeling, along with key algorithms and source code in a succinct way
using a consistent notation. Since the publication of the first edition, I have received
numerous email messages with positive comments on the book from researchers
around the world and personal feedback from readers at many international
conferences.
For the third edition, I have again completely revised the whole text, eliminating
typographical errors. Also, all figures have been revised to achieve a consistent look
throughout the book. Several sections on exciting topics in computational science
have been added and so the number of pages has increased by more than 100. In
short, the most important changes for the third edition are:
• Many typos have been corrected.
• Up-to-date bibliography with now roughly 500 references including the latest
developments in the field of computational multiscale modeling and simulation.
• Restructuring of the chapters to ease the use of the book in standard university
courses.
• Summary of key points at the end of each chapter.
• A glossary and a large subject index for quickly finding relevant topics in the
book have been added.
The hallmark of a professional computational scientist is the capability to write
her own scientific programs in a modern compiled computer language available on
supercomputing systems which in almost all cases will be C/C++; viewed on the
assembly level, these two languages are basically the same. Interpreted languages
such as Matlab or Python which have become fashionable also in the natural
sciences during the last 10 years or so are mostly used for analyzing data after the
vii
viii Preface to the Third Edition
number crunching has been done but not for serious scientific computations. The
biggest merit of the latter is the availability of many libraries that make analyzing
data a relatively easy task compared to using Perl or Shell script in a Unix envi-
ronment. The biggest disadvantage of the former is that it is commercial software
and requires (an expensive) license, albeit Octave is a free alternative.
One great advantage of this monograph is that it really focuses on the funda-
mental methods and techniques used in multiscale computational science. Hence,
the presented computational techniques are independent of programming language
trends; they are still up-to-date and will remain so for many years to come as they
present the basic methods and algorithms in the field.
I have been teaching computational science courses based on this book for many
years at the University of Basel in Switzerland, the Albert-Ludwigs University of
Freiburg, Germany, and also for one semester at Oxford University in the UK
before I accepted a post as Full Professor of Computer Science and Applied Physics
in Frankfurt, Germany. I am actively working in the field of computational science
and multiscale modeling, still contributing original research papers. I use various
topics from chapters of this book when teaching the subject of Computational
(Engineering) Science, or when giving programming classes in C/C++, as well as
courses in Advanced Quantum Mechanics and Electronic Structure Theory. I hope
that the third edition will also find its place on the bookshelves of researchers
around the world as an advanced graduate text in the areas of Multiscale Modeling
and Computational Materials Science.
Notifying me about typos in this book is highly appreciated and you can do so via
Research Gate (https://www.researchgate.net/profile/Martin-Steinhauser) or by
sending an email to either martin.steinhauser@unibas.ch or martin.steinhauser@fb2.
fra-uas.de.
Freiburg, Germany and Martin Oliver Steinhauser

Nanyang Technological University (NTU)
Singapore, Singapore
January 2022
Preface to the Second Edition
The first edition of Computational Multiscale Modeling of Fluids and Solids—

Theory and Applications has been very successful and was well received by the
computational science community worldwide, so a 2nd edition has become nec-
essary eight years after the first edition was published. This monograph actually is
the first of its kind, summarizing and presenting both the physical and mathematical
foundations of the field of computational multiscale modeling, along with key
algorithms and source code in a succinct way using a consistent notation. Since
publication of the first edition, I have received numerous email messages with
positive comments on the book from researchers around the world and personal
feedback from readers at many international conferences.
For the second edition, the text and some of the figures have been revised and
typographical errors have been corrected. Vectors are now written in boldface
notation rather than using arrows for indicating that a quantity has several com-
ponents in some vector space. The reason for this change is that the arrow symbol
can be misleading, as a vector is very generally defined in mathematics and usually
refers to a certain algebraic structure of a class of objects that may or may not have
anything to do with the notion of a scalar magnitude with direction. Also, at the
beginning of the chapters I have now included short summaries that briefly state the
content of the covered material. I hope that this further improves the reading and
learning experience. One great advantage of this monograph is that it really focuses
on the fundamental methods and techniques in multiscale computational science.
Hence, this work is still up-to-date and will remain state-of-the-art for many years to
come as it presents the basic methods and algorithms in the field.
I have been teaching computational science courses based on this book for
several years at the University of Freiburg in Germany and at the University of
Basel in Switzerland and I hope that this 2nd edition will also find its place on the
bookshelves of researchers around the world as an advanced graduate text in the
areas of multiscale modeling and computational materials science.
ix
x Preface to the Second Edition
Notifications of typos in the book are highly appreciated and you can do so by
sending an email to martin.steinhauser@unibas.ch or you can reach me via (https://
www.researchgate.net/profile/Martin-Steinhauser).
Freiburg, Germany and Basel, Switzerland Martin Oliver Steinhauser

July 2016
Preface to the First Edition in 2008
This volume provides an overview of some of the basics of the underlying physical
theories, the mathematical concepts, the numerical tools and the methods with
which the dynamics of condensed matter is treated on several length and associated
time scales, with a focus on particle based methods. These methods form the basis
of a research area which is generally termed “computational multiscale physics”
(CMP) or “computational materials science” (CMS), meaning the modeling and
simulation of condensed matter in the fluid or solid state with the aid of
computer-implemented efficient algorithms.
The presented methods and theories in this book range from the atomic quantum
scale (nanometers), the microscopic scale (from nano- to micrometers) and the
intermediate mesoscopic scale (micrometers to centimeters), to the scale of
macroscopic structures (centimeters and meters). The order of chapters roughly
follows this classification of scales and each chapter starts with an introductory
overview of the physical basics of condensed matter modeling on the respective
scale.
Presented topics include quantum mechanical ab initio methods in Hilbert space
which are frequently used to predict the electronic and/or atomic structures of
different materials, described as many particle systems in statistical thermody-
namics. These methods are very restricted in the number of treated particles.
Semi-empirical techniques such as the tight-binding method and yet more empirical
methods such as classical molecular dynamics and Monte Carlo simulations are
discussed as well. We present applications of these methods in equilibrium and
non-equilibrium solid state physics (shock wave physics being one particularly
interesting application) as well as in soft matter physics, e.g. polymers. We also
discuss classical field theory which is the physical basis of methods such as the
finite element method for solving partial differential equations in Sobolev spaces (a
special class of Hilbert spaces), usually used in engineering applications of fluid
dynamics and with macroscopic structural problems.
With respect to the above said this book offers primarily orientation in the large
field of computational multiscale physics by putting together several numerical
methods in a unified fashion with a particular emphasis on explaining the under-
lying physical theories. These theories may be considered as statements of estab-
lished “truths” about nature and are used as a general basis for model building,
xi
xii Preface to the First Edition in 2008
independent of the application of any particular numerical technique. A good

understanding of the physics behind each numerical technique is essential for
making useful choices of algorithms. In this respect, the book is necessarily limited
as one can neither hope to discuss exhaustively all aspects of physical theories that
are important for a thorough understanding of certain numerical methods, nor can
one hope to discuss all aspects of computer simulation in a volume of finite size.
However, by focusing on the fundamental principles which form the common
theoretical basis of many different computational methods I have attempted to
provide a systematic overview which may serve as a sound introduction into several
research areas, so that researchers and students can quickly step on from this basic
level to more detailed, advanced and complex problems, but with a thorough
understanding of the guiding principles. The selection of examples, illustrating
some numerical or theoretical methods, is inevitably biased by the author's own
research interests.
Many references to the basic primary literature are provided where possible in
order to provide the interested reader with several starting points for his or her own
research. For those readers, who do not have ready access to primary literature, e.g.
through university library loan services, recent references are provided at the end of
several chapters, including easily accessible, less technical volumes. Exercises are
occasionally included in the main text and problems are provided at the end of some
chapters in order to show some tricks of the trade with certain methods or to
illustrate further some theoretical considerations. Several example applications for
numerical techniques and references to research topics of current interest are pro-
vided. Boxes summarize certain topics in succinct form in the main text and can be
used as a convenient source of reference.
To make this book yet more valuable for those readers interested in learning how
to write their own simulation codes, I have also included several guidelines for
designing and implementing programs in Chap. 2 from my own professional
experience in software industry . Additionally, more explicit instructions for writing
a basic functioning molecular dynamics program are provided in Chap. 6. Thus, not
only the theoretical basics and the essential algorithms of several research areas in
computational multiscale physics are provided but also some explicit code samples
which may be used as a template for writing your own simulation programs.
There is no doubt that computer simulation as an interdisciplinary tool for
solving complex scientific problems has become indispensable in modern research
both for scientists at universities and engineers in industrial laboratories. Numerical
predictions combine elements of theories and models of physics, mathematics,
chemistry, computer science, professional code development, materials and engi-
neering science and even biology. Thus, multiscale physics has a strong interdis-
ciplinary character which is why a thorough understanding of the essentials of
various scientific fields is a prerequisite for understanding the recent progress
achieved in this area of research. The diversity of basic theories and numerical
methods is not easy to overview and to understand for students entering the field of
computer simulation. Even for scientists active in this research area it is not an easy
task to survey all recent developments even in their own narrow field of expertise.
Preface to the First Edition in 2008 xiii
The number of scientists and engineers using computer simulation as a general

tool is steadily increasing. Non-experts entering this field will probably merely want
to use commercial software for solving complex problems and they will not be
primarily interested in techniques or theoretical “dead freight”. Yet, I hope to
convince those readers who consider themselves just users of ready-made software
packages that it is very interesting to understand some of the common physical and
mathematical principles on which these programs are based and, yet more impor-
tant, that a thorough understanding of the functioning of a simulation code may
enhance considerably the efficiency with which such programs are used.
The presented material has emerged from my research experience as a principal
investigator and managing project director in scientific research projects both in
industrial as well as institutional research in the fields of computer science, mate-
rials science, polymer physics and genome research. Some of the material covered
in this book was originally presented at several national and international confer-
ences and workshops and is presented here in an extended version. Because of the
rapid progress in computational methods and modeling strategies in different areas
of condensed matter research today and because of the lively interest in these topics
that I experienced among students and colleagues over the past years, it became
evident that there has been a demand for a book which provides a unified overview
of many important concepts and which focuses on the underlying basic theories in
the field of CMS.
The fundamental basics in most areas of computational modeling will not
change in the near future. Thus, working in the field of computational physics, it is
important to realize, that mostly those things are important to be learned and
understood which are invariant against general proclivities, software package ver-
sions or computer languages. In this sense, this book also offers a basic introduction
into physical and numerical model building in a context, in which these topics are
probably not conveyed in standard university courses.
This book addresses to advanced students, primarily on the graduate or advanced
undergraduate level who want to enter the field of computer simulations. It may
also be helpful for researchers and engineers in physics, chemistry, polymer science
and materials science who are active in computer simulation in industrial labora-
tories and in universities, and who are interested in a presentation of the funda-
mental mathematical and physical principles underlying the different numerical
methods that are used in materials science on different length and time scales.
The level of expertise that is presupposed of the reader in oder to be able to
follow the text is first of all a certain amount of scientific maturity, with the precise
direction not being overly important. Some physical background knowledge at least
in classical mechanics and some exposure to a minimum amount of the modern
abstract mathematical notation of set theory and functions on sets is helpful but not
essential. This notation is introduced and explained in Part I of the book, particu-
larly in Chap. 3. The same holds for the theory and notation of tensors and man-
ifolds which are important mathematical tools for a succinct and precise
formulation of physical theories as found in advanced treatises on theoretical
physics.
xiv Preface to the First Edition in 2008
A word about the organization of the book is in order. In Part I many important
mathematical and physical basics that are needed in the formulation of theories are
summarized. Also some important facts about computer science and a general
overview of length scales in the natural sciences are included.
Chapters 1 and 2 are introductory in style. The current status of computer
applications in the natural sciences as well as modeling strategies and the devel-
opment of a notion of “algorithm” and “computability” are discussed from a his-
torical perspective.
In Chap. 3 the most important mathematical and physical basics for applying
different theories and models in computational materials science are introduced.
The choice of topics covered here is biased by the author's own interests. It is hoped
that this chapter provides a sound mathematical background of many abstract
concepts prevalently used in physical theories.
Finally, Chap. 4 provides a basic introduction into numerical simulation tech-
niques, from the key algorithms for integrating partial or ordinary differential
equations on a computer, to some software engineering techniques that are helpful
when writing your own simulation programs.
The chapters in Part II follow the length scales from bottom-up starting with a
presentation of methods on the atomic scale in Chap. 5 taking into account the
electronic degrees of freedom. The most basic methods are ab initio self-consistent
Hartree-Fock methods, which are very common in quantum chemistry for obtaining
the ground state energy and geometry of small molecules. Starting from an initial
guess of the basis wave function, the Schrödinger equation is reduced to a
one-particle wave function for one electron in the averaged (mean) potential of all
other electrons for which the initial wave functions are used. Therefore, this method
is also called mean-field approach. Inserting the results repeatedly into the eigen-
value problem of the Schrödinger equation, it is solved self-consistently until
convergence of the solution occurs. A good guess for the initial form of the basis
wave functions is provided by using the Slater determinant which correctly includes
the symmetry property of the wave function.
It is important to understand that even so-called “ab initio” methods rely on
some fundamental approximations. The most important one is the adiabatic
Born-Oppenheimer approximation which assumes that the heavy atomic nuclei are
in essence stationary compared to the fast moving light electrons, and thus, the
wave function can be separated into a product of a core wave function and an
electron wave function which can be treated separately. Density Functional Theory
(DFT) is discussed as well as half-empirical methods (Tight-Binding,
Car-Parinello) and empirical methods which use coarse-grained potentials.
Chapter 6 provides an overview of coarse-grained methods on the microscopic
scale, mostly covering the Molecular Dynamics and Monte Carlo methods.
Instructions of how to write and organize a basic Molecular Dynamics program are
included. Examples from polymer physics and solid state physics illustrate these
two methods which are abundant on the microscopic length scale.
Chapter 7 treats some methods abundant on the meso- and macroscale and
provides some examples. The meso- and macroscale is the scale where fundamental
Preface to the First Edition in 2008 xv
research – usually based on the particle concept – is not dominating the field of
materials research any more. Instead, on this scale one enters the area of engi-
neering applications, making ingenious use of fluid dynamics concepts and relying
fundamentally on the continuum approximation, which works excellent for many
practical purposes. The basics of dislocation dynamics, elasticity theory, continuum
fluid theory, as well as Monte Carlo methods and geometric models with appli-
cations in solid state physics are presented. The finite element method, along with
smoothed particle hydrodynamics is well established for applications on this scale
and both methods have been incorporated in many commercial program packages,
which allow for simulating the materials response to external loading, making use
of a large variety of material constitutive models. The meso-/macroscale is a length
scale with probably the largest variety of structural properties of solid and liquid
systems, due to an interplay between energetic effects (which dominate on small
scales) and entropic effects, which come into play by the many different confor-
mations that materials can acquire on intermediate and large length scales.
Finally, Chap. 8 provides a short overview of the most pressing problems that
might be worthy being addressed with multiscale methods in the near future.
It is my pleasant duty to acknowledge the encouragement, interest and help that I
had from colleagues and students when writing this book. In this respect a special
vote of thanks is due to my former colleague Dr. Martin Kühn with whom I had
endless and very fruitful discussions on the foundations of some research areas in
physics and mathematics while working on the manuscript during the year 2006. He
also helped improving parts of the manuscript by very useful suggestions.
I am particularly indebted to Prof. Dr. Alexander Blumen of the University of
Freiburg, who has always provided support and encouragement in a very friendly
and helpful manner for all aspects of our joint and my own research in Freiburg.
Julian Schneider helped me with preparing some data and figures on polymer
simulations in Chap. 6 and also read parts of the manuscript, while Kai Grass
helped developing a mesoscopic particle model for the description of brittle failure
in materials upon shock-loading which is discuss in Chap. 7.
Last but not least I wish to thank my family for their love, enduring patience and
great understanding while I was working on the manuscript. It was our precious
time that I had to steal in order to finish this book.
Freiburg, Germany Martin Oliver Steinhauser

July 2007
Contents
Part I Fundamentals
1 Introduction to Multiscale Modeling . . . . . . . . . . . . . . . . . . . . . . . . . 3
1.1 Physics on Different Length- and Timescales . . . . . . . . . . . . . . . 5
1.1.1 Electronic/Atomic Scale . . . . . . . . . . . . . . . . . . . . . . . . . 6
1.1.2 Atomic/Microscopic Scale . . . . . . . . . . . . . . . . . . . . . . . 8
1.1.3 Microscopic/Mesoscopic Scale . . . . . . . . . . . . . . . . . . . . 8
1.1.4 Mesoscopic/Macroscopic Scale . . . . . . . . . . . . . . . . . . . . 9
1.2 What are Fluids and Solids? . . . . . . . . . . . . . . . . . . . . . . . . . . . 10
1.3 The Objective of Experimental and Theoretical Physics . . . . . . . 12
1.4 Computer Simulations—A Review . . . . . . . . . . . . . . . . . . . . . . 14
1.4.1 A Brief History of Computer Simulation . . . . . . . . . . . . . 16
1.4.2 Computational Materials Science . . . . . . . . . . . . . . . . . . 28
1.5 Suggested Reading . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 31
2 Multiscale Computational Materials Science . . . . . . . . . . . . . . ..... 33
2.1 Some Terminology . . . . . . . . . . . . . . . . . . . . . . . . . . . . . ..... 36
2.2 What is Computational Material Science on Multiscales? . ..... 37
2.2.1 Experimental Investigations on Different
Length Scales . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 39
2.3 What is a Model? . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 41
2.3.1 The Scientific Method . . . . . . . . . . . . . . . . . . . . . . . . . . 43
2.4 Hierarchical Modeling Concepts Above the Atomic Scale . . . . . . 50
2.4.1 Example: Principle Model Hierarchies in Classical
Mechanics . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50
2.4.2 Structure-Property Paradigm . . . . . . . . . . . . . . . . . . . . . . 53
2.4.3 Physical and Mathematical Modeling . . . . . . . . . . . . . . . 54
2.4.4 Numerical Modeling and Simulation . . . . . . . . . . . . . . . . 61
2.5 Unifications and Reductionism in Physical Theories . . . . . . . . . . 63
2.5.1 The Four Fundamental Interactions . . . . . . . . . . . . . . . . . 63
2.5.2 The Standard Model . . . . . . . . . . . . . . . . . . . . . . . . . . . 65
2.5.3 Symmetries, Fields, Particles and the Vacuum . . . . . . . . . 68
xvii
xviii Contents
2.5.4 Relativistic Wave Equations . . . . . . . . . . . . . . . . . ..... 75

2.5.5 Suggested Reading . . . . . . . . . . . . . . . . . . . . . . . . ..... 82
2.6 Computer Science, Algorithms, Computability and Turing
Machines . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 83
2.6.1 Recursion . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 85
2.6.2 Divide-and-Conquer . . . . . . . . . . . . . . . . . . . . . . . . . . . . 88
2.6.3 Local Search . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 91
2.6.4 Simulated Annealing and Stochastic Algorithms . . . . . . . 92
2.6.5 Computability, Decidability and Turing Machines . . . . . . 94
2.6.6 Efficiency of Algorithms . . . . . . . . . . . . . . . . . . . . . . . . 105
Problems . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 113
3 Mathematical and Physical Prerequisites . . . . . . . . . . . . . . . . . . . . . 115
3.1 Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 116
3.2 Sets and Set Operations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 119
3.2.1 Cartesian Product, Product Set . . . . . . . . . . . . . . . . . . . . 123
3.2.2 Functions and Linear Spaces . . . . . . . . . . . . . . . . . . . . . 124
3.3 Topological Spaces . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 132
3.3.1 Charts . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 141
3.3.2 Atlas . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 142
3.3.3 Manifolds . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 144
3.3.4 Tangent Vectors and Tangent Space . . . . . . . . . . . . . . . . 146
3.3.5 Covectors, Cotangent Space and One-Forms . . . . . . . . . . 149
3.3.6 Dual Spaces . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 155
3.3.7 Tensors and Tensor Spaces . . . . . . . . . . . . . . . . . . . . . . . 157
3.3.8 Affine Connections and Covariant Derivative . . . . . . . . . 162
3.4 Metric Spaces and Metric Connection . . . . . . . . . . . . . . . . . . . . 166
3.5 Riemannian Manifolds . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 168
3.5.1 Riemannian Curvature . . . . . . . . . . . . . . . . . . . . . . . . . . 169
3.6 The Problem of Inertia and Motion: Coordinate Systems
in Physics . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 172
3.6.1 The Special and General Principle of Relativity . . . . . . . . 173
3.6.2 The Structure of Spacetime . . . . . . . . . . . . . . . . . . . . . . 176
3.7 Relativistic Field Equations . . . . . . . . . . . . . . . . . . . . . . . . . . . . 177
3.7.1 Relativistic Hydrodynamics . . . . . . . . . . . . . . . . . . . . . . 178
3.8 Suggested Reading . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 180
Problems . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 181
4 Fundamentals of Numerical Simulation . . . . . . . . . . . . . . . . . . . . . . 185
4.1 Basics of Ordinary and Partial Differential Equations
in Physics . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 186
4.1.1 Elliptic Type . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 190
4.1.2 Parabolic Type . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 193
4.1.3 Hyperbolic Type . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 194
Contents xix
4.2 Numerical Solution of Differential Equations . . . . . . . . . . . . . . . 196

4.2.1 Mesh-Based and Mesh-Free Methods . . . . . . . . . . . . . . . 196
4.2.2 Finite Difference Methods . . . . . . . . . . . . . . . . . . . . . . . 202
4.2.3 Finite Volume Method . . . . . . . . . . . . . . . . . . . . . . . . . . 205
4.2.4 Finite Element Methods . . . . . . . . . . . . . . . . . . . . . . . . . 208
4.3 Elements of Software Design . . . . . . . . . . . . . . . . . . . . . . . . . . 210
4.3.1 Software Design . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 213
4.3.2 Writing a Routine . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 216
4.3.3 Code-Tuning Strategies . . . . . . . . . . . . . . . . . . . . . . . . . 220
4.3.4 Suggested Reading . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 222
Problems . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 223
Part II Computational Methods on Multiscales

5 Computational Methods on Electronic/Atomistic Scale . . . . . . . . . . . 229
5.1 Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 229
5.1.1 Scale Separation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 230
5.2 Ab-Initio Methods . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 231
5.3 Physical Foundations of Quantum Theory . . . . . . . . . . . . . . . . . 235
5.3.1 A Short Description of Quantum Theory . . . . . . . . . . . . . 236
5.3.2 A Hamiltonian for a Condensed Matter System . . . . . . . . 242
5.3.3 The Born-Oppenheimer Approximation . . . . . . . . . . . . . . 242
5.4 Density Functional Theory . . . . . . . . . . . . . . . . . . . . . . . . . . . . 245
5.5 Car-Parinello Molecular Dynamics . . . . . . . . . . . . . . . . . . . . . . . 246
5.5.1 Force Calculations: The Hellmann-Feynman
Theorem . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 248
5.5.2 Calculating the Ground State . . . . . . . . . . . . . . . . . . . . . 249
5.6 Solving Schrödinger’s Equation for Many-Particle Systems:
Quantum Mechanics of Identical Particle . . . . . . . . . . . . . . . . . . 251
5.6.1 The Hartree-Fock Approximation . . . . . . . . . . . . . . . . . . 252
5.7 What Holds a Solid Together? . . . . . . . . . . . . . . . . . . . . . . . . . . 262
5.7.1 Homonuclear Diatomic Molecules . . . . . . . . . . . . . . . . . 262
5.8 Semi-empirical Methods . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 265
5.8.1 Tight-Binding Method . . . . . . . . . . . . . . . . . . . . . . . . . . 267
5.9 Bridging Scales: Quantum Mechanics (QM) - Molecular
Mechanics (MM) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 271
5.10 Concluding Remarks . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 271
Problems . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 274
6 Computational Methods on Atomistic/Microscopic Scale . . . . . . . . . 277
6.1 Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 277
6.1.1 Thermodynamics and Statistical Ensembles . . . . . . . . . . . 281
xx Contents
6.2 Fundamentals of Statistical Physics and Thermodynamics . . . . . . 283

6.2.1 Probabilities . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 283
6.2.2 Measurements and the Ergodic Hypotheses . . . . . . . . . . . 284
6.2.3 Statistics in Phase Space and Statistical Ensembles . . . . . 286
6.2.4 Virtual Ensembles . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 290
6.2.5 Entropy and Temperature . . . . . . . . . . . . . . . . . . . . . . . . 290
6.3 Classical Interatomic and Intermolecular Potentials . . . . . . . . . . . 292
6.3.1 Charged Systems . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 292
6.3.2 Ewald Summation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 294
6.3.3 The P3 M Algorithm . . . . . . . . . . . . . . . . . . . . . . . . . . . . 295
6.3.4 Van der Waals Potential . . . . . . . . . . . . . . . . . . . . . . . . . 296
6.3.5 Covalent Bonds . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 296
6.3.6 Embedded Atom Potentials . . . . . . . . . . . . . . . . . . . . . . . 297
6.3.7 Pair Potentials . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 299
6.4 Classical Molecular Dynamics Simulations . . . . . . . . . . . . . . . . . 301
6.4.1 Numerical Ingredients of MD Simulations . . . . . . . . . . . . 301
6.4.2 Integrating the Equations of Motion . . . . . . . . . . . . . . . . 307
6.4.3 Periodic Boundary Conditions . . . . . . . . . . . . . . . . . . . . 309
6.4.4 The Minimum Image Convention . . . . . . . . . . . . . . . . . . 311
6.4.5 Efficient Search Strategies for Interacting Particles . . . . . . 311
6.4.6 Making Measurements . . . . . . . . . . . . . . . . . . . . . . . . . . 315
6.5 Liquids, Soft Matter and Polymers . . . . . . . . . . . . . . . . . . . . . . . 319
6.5.1 Bonded Interactions . . . . . . . . . . . . . . . . . . . . . . . . . . . . 320
6.5.2 Scaling and Universality of Polymers . . . . . . . . . . . . . . . 323
6.6 Monte Carlo Simulations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 329
Problems . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 331
7 Computational Methods on Mesoscopic/Macroscopic Scale . . . . . . . 337
7.1 Example: Meso- and Macroscale Shock-Wave Experiments . . . . 339
7.2 Statistical Methods: Voronoi Tesselations and Power
Diagrams for Modeling Microstructures of Ceramics . . . . . . . . . 342
7.2.1 Reverse Monte Carlo Optimization . . . . . . . . . . . . . . . . . 344
7.3 Dissipative Particle Dynamics . . . . . . . . . . . . . . . . . . . . . . . . . . 349
7.4 Ginzburg–Landau/Cahn–Hiliard Field Theoretic Mesoscale
Simulation Method . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 350
7.5 Bridging Scales: Soft Particle Discrete Elements for Shock
Wave Applications . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 352
7.6 Bridging Scales: Energetic Links Between MD and FEM . . . . . . 361
7.6.1 Bridging Scales: Work-Hardening . . . . . . . . . . . . . . . . . . 364
7.7 Physical Theories for Macroscopic Phenomena: The
Continuum Approach . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 364
7.7.1 The Description of Fluid Motion . . . . . . . . . . . . . . . . . . 365
Contents xxi
7.8 Continuum Theory . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 367

7.8.1 The Continuum Hypothesis . . . . . . . . . . . . . . . . . . . . . . 368
7.9 Theory of Elasticity . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 370
7.9.1 Kinematic Equations . . . . . . . . . . . . . . . . . . . . . . . . . . . 372
7.9.2 The Stress Tensor . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 378
7.9.3 Equations of Motion of the Theory of Elasticity . . . . . . . 380
7.9.4 Constitutive Equations . . . . . . . . . . . . . . . . . . . . . . . . . . 380
7.10 Bridging Scale Application: Crack Propagation . . . . . . . . . . . . . 383
8 Perspectives in Multiscale Materials Modeling . . . . . . . . . . . . . . . . . 385
Appendix A: Further Reading . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 389

Appendix B: Mathematical Definitions . . . . . . . . . . . . . . . . . . . . . . . . . . . 391
Appendix C: Sample Code for the Main Routine in a MD
Program . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 393
Appendix D: A Sample Makefile . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 395
Appendix E: Tables of Physical Constants . . . . . . . . . . . . . . . . . . . . . . . . 397
Selected Solutions to Problems . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 399
Glossary . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 407
References . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 411
Index . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 429
Acronyms
AFM Atomic Force Microscopy

BINAC Binary Automatic Computer
BOA Born-Oppenheimer approximation
CFD Computational Fluid Dynamics
CHARMM Chemistry at HARvard Macromolecular Mechanics
DEM Discrete Element Method
DFTB Density Functional Tight Binding
DFTs Density Functional Theory
EDSAC Electronic Delay Storage Automatic Calculator
ENIAC Electronic Numerical Integrator And Computer
FEM Finite Element Method
FORTRAN Formula Translator
GROMOS GROningen MOlecular Simulation
GTR General Theory of Relativity
IR Infrared
LBM Lattice Boltzmann Method
LJ Lennard-Jones
MC Monte Carlo
MD Molecular Dynamics
MFT Mean Field Theory
NMR Nuclear magnetic resonance
PC Personal computer
QCD Quantum Chromodynamics
QED Quantum Electrodynamics
RDF Radial distribution function
SMC Sheet Moulding Compound
SPH Smoothed Particle Hydrodynamics
STR Special Theory of Relativity
TB Tight Binding
UNIVAC Universal Automatic Computer
UV Ultraviolet
xxiii
List of Algorithms
Algorithm 2.1
The sieve of Eratosthenes . . . . . . . . . . . . . . . . . . . . . . . . . . 85
Algorithm 2.2
The largest common divisor (Euclid’s algorithm) . . . . . . . . 85
Algorithm 2.3
Recursive calculation of a power . . . . . . . . . . . . . . . . . . . . 89
Algorithm 2.4
Recursive calculation of the Fibonacci numbers . . . . . . . . . 90
Algorithm 2.5
Simulated annealing, Metropolis Algorithm
(Version I) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 94
Algorithm 2.6 A sorting algorithm . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 106
Algorithm 4.1 The velocity Verlet algorithm . . . . . . . . . . . . . . . . . . . . . . . 201
Algorithm 4.2 A code example of badly written PDL . . . . . . . . . . . . . . . . 216
Algorithm 4.3 A code example of improved PDL . . . . . . . . . . . . . . . . . . . 217
Algorithm 4.4 Example of a straightforward piece of code
for the summation of matrix elements . . . . . . . . . . . . . . . . 222
Algorithm 4.5 Example of an optimization strategy for the summation
of matrix elements using pointers . . . . . . . . . . . . . . . . . . . . 222
Algorithm 5.1 Float chart of the conjugate gradient algorithm . . . . . . . . . 244
Algorithm 5.2 The Gram-Schmidt Algorithm . . . . . . . . . . . . . . . . . . . . . . 259
Algorithm 5.3 Flow chart of the Hartree-Fock algorithm. . . . . . . . . . . . . . 260
Algorithm 5.4 Hartree-Fock algorithm . . . . . . . . . . . . . . . . . . . . . . . . . . . . 261
Algorithm 6.1 P3 M-Algorithm to calculate the reciprocal sum . . . . . . . . . 296
Algorithm 6.2 Principal flow diagram of a MD simulation . . . . . . . . . . . . 302
Algorithm 6.3 General simulation scheme of MD . . . . . . . . . . . . . . . . . . . 303
Algorithm 6.4 The file “defs.h” containing all particle properties . . . . . . . 305
Algorithm 6.5 Rescaling the particle velocities in a NVT ensemble . . . . . 306
Algorithm 6.6 Code fragment of the all-particle search . . . . . . . . . . . . . . . 308
Algorithm 6.7 Code fragment of a brute force O(N2) LJ force
calculation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 310
Algorithm 6.8 Metropolis Algorithm (Version II) . . . . . . . . . . . . . . . . . . . 330
Algorithm 6.9 Part1 - Random walk in two dimensions . . . . . . . . . . . . . . 333
Algorithm C.1 Sample code for the main routine in a MD program . . . . . 394
Algorithm D.1 Sample makefile for compilation handling . . . . . . . . . . . . . 396
xxv
List of Boxes
Box 2.1 Definition of a group, Abelian group . . . . . . . . . . . . . . . . . . . . . . 71

Box 2.2 SU(2) Symmetry. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 73
Box 2.3 SU(3) Symmetry . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 74
Box 2.4 Lagrangian formulation of classical mechanics . . . . . . . . . . . . . . . 76
Box 2.5 Sequence alignment to a fraction of human a- and b-globin . . . . 91
Box 3.1 The definition of a ring and a field . . . . . . . . . . . . . . . . . . . . . . . 128
Box 3.2 The definition of a linear vector space L . . . . . . . . . . . . . . . . . . . 129
Box 3.3 The definitions of a normed vector space
and a Banach space . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 131
Box 3.4 Some frequently used function spaces . . . . . . . . . . . . . . . . . . . . . 132
Box 3.5 The scalar product in a vector space . . . . . . . . . . . . . . . . . . . . . . 133
Box 3.6 Definition of the inner product . . . . . . . . . . . . . . . . . . . . . . . . . . . 153
Box 3.7 Dual vector spaces . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 156
Box 4.1 Lipschitz condition . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 188
xxvii
Part I
Fundamentals
Before the works of Kurt Gödel, the idea of a complete formalization and axioma-
tization of all mathematics, introduced by David Hilbert at the beginning 20th century
(Hilbert’s program), was predominant. Mathematics was supposed to be described
within the framework of a “logical calculus”, a formal, non-contradictory and closed
system of axioms. The basic idea of this formalization was to derive all mathemati-
cal theorems, which are recognized as true, by logical deduction from some prefixed
axioms. In essence, this means that all true mathematical theorems can be generated
by a systematic, algorithmic process.
In the 1930s Kurt Gödel managed to show that Hilbert’s idea was doomed by
proving that any formal logical calculus, which is sufficiently complex, i.e. which
contains theorems on the natural numbers (such as number theory), contains an
infinite number of theorems which can neither be proved nor disproved within this
logical system. Such theorems are called undecidable. In other words, Gödel man-
aged to prove that any sufficiently complex logical system based on a set of axioms
is incomplete, and he showed this explicitly for the axioms of number theory. As a
consequence, for example, there exists no algorithm, which is capable of solving any
complex mathematical problem, and there is no algorithm that can be used to proof
the correct functioning of a different algorithm.
Roughly during the same period of time, Allan Turing provided a simple definition
of a machine, called Turing machine, that can execute an algorithm. The concept of a
Turing machine was developed in order to provide a fundamental notion of algorith-
mic computability. Despite its simple construction, a Turing machine is universal,
that is, any intuitively calculable function, i.e. a function that can be solved using an
algorithm, can be calculated by a Turing machine. This is underpinned by Church’s
thesis which states that the Turing machine is an adequate model for computability
that includes all other possible models.
The formal developments in mathematical logic and the formalization of a notion
of algorithm and computability were accompanied by two major physical theories,
discovered and formulated during the first quarter of 20th century: Quantum Theory
and the Theory of Relativity. Based on the duality of particle and wave concepts
as fundamental principles of physical theory, Quantum Theory changed profoundly
2 I Fundamentals
the general notion of what is to be considered reality in physical theories. With the
extension of Quantum Theory to Relativity Theory and to the quantization of fields,
along with the application of symmetry principles of group theory, it became possible
to describe three of the four known fundamental interactions within one theoretical
system. The mathematical ontology of modern physics is thus based on symmetries,
fields, and particles.
On the other hand, with the discovery of the Theory of Special Relativity, it
became evident, that the distinctive status of inertial systems is not only valid for
the mechanical equations of Newton’s theory, but for all physical processes. The
mathematical framework which is used in this theory is based on the invariance of
the spacetime interval in Minkowski space for all observers in inertial systems. Each
observer uses his own system of synchronized clocks to measure time and length
intervals. The Theory of General Relativity extends this invariance of a general line
element to observers, which are not in an inertial frame of reference. This is a major
difference to pre-relativistic Newtonian theory according to which there exists a
global coordinate time which is the same for all observers. As a consequence of
this invariance principle, one has to formulate physical theories in tensorial form
which ensures their invariance against arbitrary non-linear transformations between
frames of reference. This naturally leads to the use of curvilinear coordinate systems
and to a concept of non-Euclidean, curved spacetime in which the components of
the fundamental metric tensor are coordinate dependent. Einstein’s field equations
of General Relativity Theory (GRT) provide the connection between the sources
of mass and electromagnetic fields given in the energy-momentum tensor, and the
metric tensor which is a tensor of rank 2. The differential geometric concepts on
which GRT is based were developed in mid 19th century by Carl Friedrich Gauss,
Janos Boliay and N. Iwanowitsch Lobatschewski, and were finally generalized to a
theory of manifolds by Bernhard Riemann in his inaugural speech in 1856, when he
introduced a generalized concept of space, which allowed for a separate treatment of
the underlying space (topology) and its geometry. This concept was later further for-
malized using basic set theory. These mathematical formalizations allow for a deeper
understanding of different concepts, or levels of space, depending on the amount of
algebraic structure that is provided on the respective level. In this sense, Relativity
Theory is a framework theory which provides the basic spatio-temporal structure
for the natural sciences, and theories formulated using this spacetime structure in
Riemannian geometry are considered to be more fundamental than those that are not.
With the development of the first electronic computers in mid 1940s, a new way
of performing scientific research became accessible, namely the use of computers to
investigate in detail the behavior of N-particle systems, with differential equations
too complex to be solved analytically. This development of computational science
has not come to an end, and the scope of possible applications is steadily increasing
with the discovery of new efficient algorithms and the steady increase of hardware
capabilities.
Introduction to Multiscale Modeling
1
“As far as the laws of mathematics refer to reality, they are not
certain; and as far as they are certain, they do not refer to
reality.”
A. Einstein
Abstract
In this introduction we are first going to discuss the different length and time
scales on which we seek a description of nature. Then, in Sect. 1.2 we learn
about the major difference between fluids and solids. In Sect. 1.3 we talk about
the relation between theory, experiment and simulation in physics. Section 1.4
provides a review of the history of computer simulations, super computing and
the development of computer hardware and software. Finally, Sect. 1.5 closes this
first chapter with many suggestions for useful further reading.
This book deals with two aspects of modern physics and engineering science: the
theoretical description of the behavior of matter on different length and time scales
and the implementation of efficient algorithms on computers to solve the various
differential equations arising from these physical theories. In doing so we focus on
the fluid and solid states of matter, albeit the numerical methods are usually neither
restricted to any particular phase of matter nor to any particular intrinsic length scale.
With his main opus “Philosophiae Principia Naturalis Mathematica”, Sir Isaac
Newton created the foundation of what today is called “classical physics” (mean-
ing physics before the advent of quantum theory in 1925/1926 by Heisenberg and
Schrödinger). Newton formulated universal laws of motion for mechanical systems,
i.e for solid bodies, and he also formulated a theory of gravitation which explains
the universal attraction of bodies. Newton published his writings in latin as was cus-
tomary at the time—hence, the original of the Principia is very difficult to read, as
it is not only written in latin, but in latin that was common at the time. However,
one can find translations of the original in almost all languages, see e.g. [343]. In
© Springer Nature Switzerland AG 2022 3
M. O. Steinhauser, Computational Multiscale Modeling of Fluids and Solids,
Graduate Texts in Physics, https://doi.org/10.1007/978-3-030-98954-5_1
4 1 Introduction to Multiscale Modeling
order to describe the motion of bodies efficiently, Newton invented his method of
“Fluxions”, which allowed for a graphical representation of moving bodies in terms
of a curved line, composed of tangents placed next to each other.
The German mathematician Willhelm Gottfried Leibniz—independently from
Newton—also invented calculus as a method to tackle the description of the motion of
bodies, based on the notion of a curve (representing e.g. velocity) as being composed
of an infinite number of points. Both mathematicians obtained the same results, but
because the writing style of Leibnitz was much clearer than Newton’s and because
he published his results ahead of Newton, his symbolic notation of calculus has
prevailed.1 Both of them fought a fierce controversy over the invention of calculus
later in their lives.
Since the discoveries of Newton and Leibnitz, the modeling of the world is done
with the methods of calculus, i.e. differential equations that include time and space
as independent variables. The invention of calculus as a means to mathematically
tackle the infinitesimal change of the movement of a body along a path has been
overwhelmingly successful during the course of several centuries and it still is the
standard method of model building in (classical) physics and engineering. Calculus
was instrumental in the discovery of the basic laws of classical particle, continuum
and statistical mechanics, electromagnetism, quantum theory, quantum field theory
and the General Theory of Relativity (GTR).
Although classical physics since Newton’s Principia—i.e. physics before the ad-
vent of quantum theory in the year 19002 —has vastly changed and has been adopt-
ed to new experimental evidence, not as much has changed in the mathematical
framework in which physical laws and ideas are formulated, namely in the form
of differential equations in continuous four-dimensional space-time. Solving differ-
ential equations can be very elaborate and almost always, except for the simplest
of circumstances (usually triggered by symmetries), exact analytical solutions are
rare. Much of theoretical science today results from a linear analysis of the respec-
tive differential equations for various disciplines. Despite the fact that many natural
phenomena are essentially non-linear, the advances in solving non-linear equations
have been very modest. In analytic theory one is compelled to introduce heuris-
tic approximations. In order to evaluate these approximations in theory, one makes
comparisons with experiments. The problem that arises here is that the analytic mod-
els are usually no “ab initio” descriptions, based solely on fundamental equations,
but they contain unknown parameters which have to be “fitted” to the experiment.
Therefore, a comparison between theory and experiment is often questionable, as
errors of approximations in theories could be canceled by inadequately determined
parameters. In this case, computer simulations can be used for providing the missing
1 For

example the stylized letter “s” used as the integral sign representing a summation.
2 The very first mentioning of the quantization of energy took place in a lecture by Max Planck on
14 December 1900 in Berlin [361]. Max Planck originally used the term “Energieelement” (energy
element) and with this assumption he could explain his law of black body radiation, published in a
previous lecture [362] on 19 October 1900. A detailed description of the events that led Planck to
the introduction of his quantum of action h can be found in [432].
1.1 Physics on Different Length- and Timescales 5
links between theory and experiment. The prime example for this are the models
of statistical thermodynamics where many particle systems are described as classi-
cal systems with interactions between the atoms or molecules. Like a Maxwellian
demon, one can intervene in computer simulations of many particle systems and
change single properties of individual molecules or atoms in a model. In this way
one can evaluate the quality of an analytic approximation based on the same model
that is implemented in the simulation.
1.1 Physics on Different Length- and Timescales
Today, fast parallelized computer systems allow for solving complex, non-linear
many body problems directly, not involving any preceding mathematical approxi-
mations, except for the unavoidable numerical errors occurring when re-formulating
differential equations in discretized form for the treatment on a computer. Computer
simulations are not only a connecting link between analytic theory and experiment,
allowing to test theories, but they can be also be used as an exploratory tool in “com-
puter experiments” under conditions which would not be feasible, too expensive, or
too dangerous in real experiments in the laboratory.
This is true for physical problems on very different length- and time scales, be
it the simulation of super novae explosions in astrophysics, high-speed impact ex-
periments under extreme pressure conditions or quantum fluctuations in hadron3
physics. Unfortunately, there is no simple “hierarchy” that is connected with a length
scale according to which the great diversity of simulation methods could be sort-
ed out (see discussion in Chap. 2). For example, Monte Carlo lattice methods can
be applied at the femtoscale of Quantumchromodynamics4 [63] (10−15 m), at the
Ångstrøm scale [152] (10−10 m) of solid state crystal lattices, or at the micrometer-
scale [238] (10−6 m) when simulating grain growth processes of polycrystal solid
states. Thus, with computer simulations, it is important to establish first, which phe-
nomena and properties one is primarily interested in. Many different properties are
governed by structural hierarchies and processes on very different length- and asso-
ciated timescales. An efficient modeling of the system under investigation therefore
requires special simulation techniques which are adopted to the respective relevant
length- and timescales, cf. Fig. 1.1. In the following, a short overview of the hier-
archy of length scales common in materials science is provided and summarized in
Table 1.1. This division is primarily based on a spatial, rather than a strict physical
classification.
3 Hadrons are elementary particles which are subject to the strong interaction, cf. Sect. 2.5.
4 The theory of the strong force between quarks, the constituents of hadrons.
Fig. 1.1 Computational methods and their relevant length and time scales in computational mate-
rials science
1.1.1 Electronic/Atomic Scale
The subatomic electronic structure of a material yields information on molecular

geometry, magnetic properties, nuclear magnetic resonance (NMR), infrared (IR) or
ultraviolet (UV) spectroscopic data, quantum mechanical ground and excited states
and on the chemistry of materials.5 A modeling on this scale needs to take into
account the degrees of freedom of the electrons explicitly. Some basic simulation
methods, so called ab initio methods (discussed in Chap. 5) have been developed
which solve the many particle Schrödinger equation approximately, usually based
on the Born-Oppenheimer approximation (BOA). With ab initio methods, the only
information that has to be provided are the number of atoms and the positions of
the atoms within the system. In contrast, semi-empirical or empirical approaches
require a model of the interactions between the atoms to be supplied. There are many
well-known software packages used in materials science and quantum chemistry
that are available to academic and industrial users directly and free of cost (e.g.
ACESII, AMPAC, CPMD, GAMESS, QUANTUM ESPRESSO, SIESTA, VASP)
or through commercial vendors (e.g. CASTEP, GAUSSIAN, Molpro). Most of these
codes are very old (in parts from the 1970s) and thus can be considered to be ancient
legacy Formula Translator (FORTRAN) code. Some of them are based on Density
5 Chemical reactions only involve the (valence) electrons and not the atomic nuclei.
Table 1.1 Common classification of length scales in materials science. Listed are also typical
scopes of different simulation methods and some typical applications
Scale (m) Typical simulation methods Typical applications
Electronic/Atomic
∼ 10−12 − 10−9 Self-consistent Hartree-Fock (SC-HF) Ground states
∼ 10−12 − 10−9 Self-consistent DFT (SC-DFT) NMR, IR and UV spectra
∼ 10−12 − 10−9 Car-Parinello (ab initio) Molecular geometry
Molecular dynamics (CPMD) Entropy, enthalpy
∼ 10−12 − 10−9 Tight-binding (TB) Electronic properties
∼ 10−12 − 10−9 Quantum Monte Carlo (QMC) Chemical reactions
Tribology, dipole moments
Atomic/Microscopic
∼ 10−9 − 10−6 Molecular dynamics (MD) and Equations of state
∼ 10−9 − 10−6 Monte Carlo (MC) using classical Ising model
Force fields Bulk transport properties
∼ 10−9 − 10−6 Hybrid MD/MC Viscosity
∼ 10−9 − 10−6 Embedded atom method (EAM) Rheology of fluids
∼ 10−9 − 10−6 Particle in cell (PIC) Phase equilibrium, polymers, DNA
models, biomaterials, charged materials
Microscopic/Mesoscopic
∼ 10−8 − 10−1 MD and MC using Complex fluids
Effective force fields Soft matter
∼ 10−9 − 10−3 Dissipative particle dynamics (DPD) Granular matter
∼ 10−9 − 10−3 Phase field models Fracture mechanics
∼ 10−9 − 10−3 Cellular automata (CA) Grain growth
∼ 10−9 − 10−4 Mean Field Theory (MFT) Phase transformations
∼ 10−6 − 102 Finite Element Methods (FEM) Polycrystal elasticity
including microstructure Polycrystal plasticity
∼ 10−6 − 102 Smoothed Particle Hydrodynamics Diffusion, fracture and failure
(SPH)
∼ 10−9 − 10−4 Lattice-Boltzmann method (LBM) Interface motion
∼ 10−9 − 10−4 Dislocation dynamics Dislocations
∼ 10−6 − 100 Discrete element method (DEM) Grain boundaries
Mesoscopic/Macroscopic
∼ 10−3 − 102 Hydrodynamics Macroscopic flow
∼ 10−3 − 102 Computational Fluid Dynamics (CFD) Macroscopic elasticity
∼ 10−6 − 102 FEM Macroscopic plasticity
∼ 10−6 − 102 Smoothed particle hydrodynamics Fracture mechanics
(SPH)
∼ 10−6 − 102 Finite difference methods (FDM) Aging of materials
∼ 10−6 − 100 Cluster & percolation models
Functional Theory (DFTs) (discussed in Chap. 5) and were developed by different

scientific teams during the past 50 to 60 years. The results of quantum mechanical
calculations are often used in the design of classical molecular force fields (discussed
in Chap. 6), providing a connection to the next scale.
1.1.2 Atomic/Microscopic Scale
Simulations performed at the atomic or microscopic scale of molecules are much

more diverse than those typical of quantum chemistry and a wide range of properties
from thermodynamic to bulk transport properties of solids and fluids can be calculat-
ed. As a result of this diversity, researchers in a broad array of disciplines (e.g. physics,
chemistry, chemical engineering, molecular biology, biochemistry, nanoscience or
even geochemistry) contribute to the development and enhancement of methods on
this length scale with typical associated time scales ranging roughly from 10−12 s to
10−6 s for the longest runs on the largest supercomputers. For computer simulations
using semi-empirical or classical force fields, there are several academic software
packages freely available (e.g. Chemistry at HARvard Macromolecular Mechanics
(CHARMM), DL_POLY, GROMACS, NAMD, IMD, XMD) or by prior registration
and free licenses (e.g. GROningen MOlecular Simulation (GROMOS)). Systems
considered on the microscopic scale are still mainly determined in their behavior by
their energy, albeit the motion of the electrons can be neglected. Thus, individual
atoms or clusters of atoms can be described with methods based on classical inter-
action potentials. The two oldest used methods are Molecular Dynamics (MD) and
Monte Carlo (MC) methods based on classical force fields. Additional interaction
potentials for modeling covalent bonds, Coulomb interactions, torsion and bending
in molecules are only effective interactions on this scale, as the quantum mechanical
nature of the particle interactions and the electronic contributions are neglected. Due
to its simplicity and numerical efficiency, the LJ potential even today is an often used
generic model potential.
1.1.3 Microscopic/Mesoscopic Scale
Many real material systems have structures much larger than can be studied based on
the atomic/microscopic scale. For example, the properties of block-copolymer ma-
terials are strongly influenced by the molecular segregation into mesoscale domains
with typical time scales raging from 10−8 s to 10−4 s. This is the typical domain of
soft matter systems or complex fluids, e.g. polymers, amphiphiles or colloidal sys-
tems. It is the scale on which self-organization of matter in biological systems, e.g.
cells or membranes, occurs. These systems are driven by an interplay between their
energy and entropy, as they can attain many configurations and packing densities. In
solid states, dislocation dynamics, crystallizations and phase transformations typi-
cally occur on this scale and in polycrystalline systems nucleation and grain growth
play a fundamental role. Particle-based methods on this length and time scale in-
clude many variations of MD and MC methods using effective interaction potentials
(discussed in Chap. 6), Dissipative Particle Dynamics (DPD) or the Discrete Element
Method (DEM) (discussed in Chap. 7). With these methods the individual particles
do not represent “elementary” particles, i.e. atoms, but complete clusters of atoms
or molecules that are treated as classical particles. The “bead-spring model” (dis-
cussed in Chap. 6), connecting the particles by flexible, entropic springs is widely
used in polymer physics on this scale. The Lattice Boltzmann Method (LBM) is
a simulation technique which solves the Navier-Stokes equation of fluid flow on a
lattice, and which considers a typical volume element of fluid to be composed of a
collection of particles that are represented by a particle velocity distribution function
for each fluid component at each grid point, i.e. it is a hybrid particle/mesh method.
Cellular automata are discrete—that is lattice-based—dynamical systems that are
typically used as sampling schemes for nucleation and crystallization simulations
in engineering applications. Phase field models, e.g. of Ginzburg-Landau type, are
used to calculate diffusion and phase transitions on this scale. The mesoscopic scale
is also the regime where methods, based on continuum theory are used. For engi-
neering applications, mesh-based methods, e.g. FEM, discussed in Chap. 7) are used
almost exclusively for the calculation of fluid flows, solid mechanics and coupled
fluid/solid systems. These methods are also used for classical fracture mechanics,
albeit particle-based methods in recent years have been proved to be as viable as
mesh-based methods in this respect, see e.g. [8,83,278,282]. Another method often
utilized on the mesoscale is Mean Field Theory (MFT) which is a continuum method
based on the approximation of an effective one-particle Hamiltonian describing the
interactions of many particles in a system. A continuum method that is based on the
conservation equations of continuum theory but which avoids many mesh distortion
problems of FEM approaches, is the method of Smoothed Particle Hydrodynamics
(SPH) (cf. the discussion in Chap. 7).
1.1.4 Mesoscopic/Macroscopic Scale
When averaging over many degrees of freedom one finally arrives at the phenomeno-
logical macroscopic scale. Here, continuum models are used which describe the phe-
nomenological (visco-)elastic behavior of solids and the properties of fluids based
on the Navier-Stokes equation. Mostly, mesh-based methods such as FEM, and other
procedures of CFD for the solution of partial differential equations are used, which
are typically closely connected to applications in engineering sciences. In technical
applications, one usually aims at a direct connection to macroscopically measured
parameters without introducing any structural microscopic quantities. Many com-
mercial codes that are based on methods of continuum theory are available for struc-
tural and coupled fluid-structural simulations in engineering applications. However,
one has to bear in mind that the general applicability, validity and transferability of
the underlying material models implemented in such codes, is usually rather limited.
1.2 What are Fluids and Solids?
From thermodynamics, the phase diagram for the description of condensed matter
is well known, cf. Fig. 1.2. At low temperatures and high pressures, the atomic con-
stituents form a solid state which is usually crystalline, i.e. the atoms or molecules
are arranged in an orderly fashion in a three-dimensional lattice. Thus, a fundamen-
tal characteristic of solid states is the presence of long-range (periodic) order.
The periodic arrangement of atoms or ions in a perfect crystal allows for several
simplifying assumptions in a theoretical description. The potential that describes the
atomic interactions
U (r) = U (r + R) (1.1)
in this case has the periodicity of the underlying Bravais lattice defined by all points
with position vectors R of the form R = n 1 a1 + n 2 a2 + n 3 a3 , where the three
primitive vectors a1 , a2 , a3 are any three vectors not all in the same plane, and the
n i , i = 1, 2, 3 are integers. The problem of describing the dynamics of electrons
in a solid is in principle a many-electron problem, as the full Hamiltonian of the
solid contains not only the one-electron potentials describing the interactions of
the electrons with the massive atomic nuclei, but also pair potentials describing the
electron-electron interaction.
As a consequence of the periodicity of the potential U , one can make use of
Bloch’s theorem, see e.g. [25,353] which states that the eigenstates ψn of the one-
electron Hamiltonian H = −2 ∇ 2 /2m + U (r) for all R in a Bravais lattice can be
chosen as plane waves such that with each ψ there is an associated wave vector k
for which the equation
ψnk (r + R) = exp(ikR) ψnk (r) (1.2)
is valid for every position vector R in the Bravais lattice. Of course, perfect crys-
tal periodicity is an idealization. Real solids are never absolutely pure, and in the
neighborhood of impurities, the solid is not the same as elsewhere in the crystal.
Impferfections in crystals are actually of great importance for many properties of
Fig. 1.2 Typical phase

diagram of condensed
matter. In addition to these
“traditional” three phases of
matter there are also the
plasma state (where the
electrons are separated from
the atoms, i.e. when the
atoms are ionized) and the
Bose-Einstein condensate
1.2 What are Fluids and Solids? 11
crystals, e.g. electrical conductivity of metals, and in a theoretical description one

usually treats the effects of imperfections as small perturbations of the properties of
a hypothetical, perfectly periodic crystal structure.
At high temperatures T and low pressures p, ordinary substances are in the gas
phase. Gases are unordered in contrast to solid states and can thus be treated with
statistical methods. The properties of fluids are somewhat in between those of gases
and solids. From typical experiments such as neutron or X-ray scattering it is known
that fluids exhibit an ordered structure in small spatial domains. This is a property
similar to crystals. However, the single molecules are not bound to any fixed point
and thus, there is no long-range order. These properties render the study of fluids
particularly difficult and interesting.
Beyond the critical point (Tc , pc ) any difference between fluids and gases vanishes
because there is no difference in their densities any more.6 Below (Tc , pc ) one can
distinguish gases and fluids e.g. by their different densities or compressibilities. The
two phases are separated by phase transitions of first order. The local order of fluids
is studied by means of the pair correlation function g(r ):
Definition (Pair correlation function)

The pair correlation function is defined as
V
g(r ) = 2 2
δ(r − ri j ) , (1.3)
4πr N
i j=i
where V is the considered volume that contains N particles, δ(r −ri j ) is Dirac’s
delta function and ri j = |r j − ri |. The pair correlation function g(r ) expresses
the conditional probability density of finding a particle (or molecule) at position
r, provided that there is a particle at the coordinate origin r = 0.
In Fig. 1.3 a typical pair correlation function of a fluid is displayed schematically.7

Typical are the peaks of g(r ) for small values of r = |r|, resulting from the local order.
This is similar to the behavior of an idealized solid where one obtains delta-peaks at
multiples of the lattice constant. For large correlations, g(r ) becomes structureless
like in a gas; g(r ) is then determined in essence by the density of the system. The
advantage of studying the pair correlation function is, that it is directly accessible
to scattering experiments with light, electrons or neutrons. The size of the scatterer
determines which wavelength is appropriate. The intensity I (k) of the scattered
particles is given by
I (k) ∼ I0 |a|2 N S(k), (1.4)
6 There are, of course, more than only two, respectively, three phases of condensed matter as has been
mentioned in the caption of Fig. 1.2. For example, a plasma is a state of matter where the electrons
have been separated from their nuclei. Quantum fluids—that is Bose-Einstein condensates—e.g.
3 He, show interesting properties that are very different from the ones of ordinary fluids.
7 Compare our discussion of statistical methods in Chap. 6.
Fig. 1.3 Typical pair

correlation function g(r ) of a
fluid
where k is the scattering vector, N is the number of particles, I0 is the intensity of

the incoming beam and a is the scattering amplitude. The intensity is proportional to
the structure function S(k) which can be measured in experiments, and the structure
function is linked to the pair correlation function via a Fourier-transformation:

N
S(k) = 1 + [g(r ) − 1] eikr d3r. (1.5)
V
V
Thus, the pair correlation can be determined by Fourier transforming the measured
structure function. Examples of structure functions obtained from simulations of
polymeric fluids are presented and discussed in Chap. 6.
1.3 The Objective of Experimental and Theoretical Physics
Many laws of nature, so-called “basic” or “fundamental equations”, have been found
in physics by conducting numerous experiments, collecting data of the phenomena
under observation, and a gradual generalization from the specific experimental con-
ditions. This method of extracting basic laws from experimental evidence is called
1.3 The Objective of Experimental and Theoretical Physics 13
Fig. 1.4 Computer Simulation as a tool combining theory and experiment
the inductive method and is in fact the “traditional” way of making scientific discov-
eries. For example, Johannes Kepler (1571-1630) discovered the laws that bear his
name by tediously trying different possible equations (using algebraic and geometric
methods) for the description of the planets’ orbits around the sun and the time needed
for a revolution; a numerical task that took many years of his life and which could
nowadays probably be solved within seconds after having typed all the available da-
ta into a modern personal computer (PC). Maxwell’s equations or Newton’s second
law also has been formulated by generalization and deduction from the experimental
observations.8 It is left to the reader whether he wants to believe that laws of na-
ture are “free inventions of human mind” or whether these laws are literally written
“in the book of nature” and are waiting to be discovered by some human ingenious
deductions from experiments. In any case, some creativity is involved to achieve a
formulation of generally accepted laws of nature in mathematical form from a mere
data collection.
In physics, there is a second method of making true statements about nature which
is called the deductive method and which is the objective of theoretical physics. On
the one hand, starting with generally accepted principles, so-called axioms, theo-
reticians try to affirm their general validity by way of mathematical deduction such
that no contradiction to known experimental results occurs. On the other hand, the
objective is to deduce new physical laws from the given axioms and thereby to ad-
vance experimental research. As one of many examples we quote the prediction of
the existence of the electron-neutrino as a new electric neutral particle in a famous
letter of 4 December 19309 by Wolfgang Pauli (1900–1958) [356], based on the
observation that the conservation laws of momentum and energy in the β-decay are
only fulfilled if a new by then unknown particle exists. The neutrino was empirically
discovered not until 1956 [378].
With the advent of fast computer workstations and PCs since the mid 1980s,
a new branch of scientific research has evolved during the past 30 years which is
intermediate between theory and experiment, cf. Fig. 1.4. This is the area of computer
simulation.
8 The validity of Newton’s second law has been tested to the level of 5 × 10−14 m/s2 [73], which
is a thousandfold improvement in precision over the best previous test [10].
9 In this open letter to Lise Meitner on the occasion of a meeting of the “radioactive group” on 4 Dec
1930 in Tübingen, Germany, he started with the opening: “Dear radioactive ladies and gentlemen”.
1.4 Computer Simulations—A Review
Computer simulation is adding a new dimension to scientific investigation and has

been established as an investigative research tool which is as important as the “tradi-
tional” approaches of experiment and theory. The experimentalist is concerned with
obtaining factual information concerning physical states and processes. The theorist,
challenged by the need to explain measured physical phenomena, invents idealized
models which are subsequently translated into a mathematical formulation. As is
common in theory, most mathematical analysis of the basic laws of nature as we
know them, is too complex to be done in full generality and thus one is forced to
make certain model simplifications in order to make predictions. Hence, a compar-
ison between between a theoretical prediction and an experimental interpretation
is frequently doubtful because of the simplifying approximations with which the
theoretical solution was obtained or because of the uncertainty of the experimental
interpretation. For example, even the relatively “simple” laws of Newtonian me-
chanics become unsolvable, as soon as there are more than two interacting bodies
involved, cf. Example 6.1 on Sect. 6.1. Most of materials science however deals with
many (N ∼ 1023 ) particles, atoms, molecules or abstract constituents of a system.
Computer simulations, or computer experiments, are much less impaired by non-
linearity, many degrees of freedom or lack of symmetries than analytical approaches.
As a result, computer simulations establish their greatest value for those systems
where the gap between theoretical prediction and laboratory measurements is large.
Instead of constructing layers of different approximations of a basic law (formulated
as equations), the numerical approach simulates directly the original problem with its
full complexity without making many assumptions. The principal design of virtually
all computer simulation programs is displayed in Fig. 1.5 on Sect. 1.4.1.
Usually, during a pre-processing phase some administrative tasks are done (sys-
tem setup, defining structure and simulation input variables, etc.) before the actual
simulation run is started. Analyzing data “on-the-fly” during the simulation phase
is usually too expensive; therefore, data snapshots of the system are stored during
certain preset time intervals which can later be analyzed and visualized during the
post-processing phase. Very often, the pre- and post-processing code is separated
from the main simulation code and since the mid 1990s, GUIs10 (Graphical User
Interfaces) are commonly used for these tasks. The starting point for a computer sim-
ulation is the invention of an idealized adequate model of the considered physical
process. This model is written in the language of mathematics and determined by
physical laws, initial and boundary conditions. The question, as to when a model is
“adequate” to a physical problem is not easy to answer. There are sometimes many
concurrent modeling strategies and it is a difficult question which aspects are essen-
tial and which ones are actually unimportant or peripheral. For example, modeling
10 In UNIX environments, TCL/TK is the classical script language used to program GUIs. Since the
mid 1990s, a C++ based graphical library—Qt—is available for Open-Source developments under
the GNU General Public Licence.
1.4 Computer Simulations—A Review 15
Fig. 1.5 Principal design of a computer simulation. Usually, some pre-processing as preparation for
the main simulation is done with a pre-processor. This piece of computer code might be integrated
in the main source code or—in particular in commercial codes—is written as an extra piece of
code, compiled and run separately from the main simulation code. During pre-processing, many
administrative tasks can be done which are not related to the actual simulation run. In large-scale
simulations, data are stored during execution for later analysis. This analysis and visualization
is done during post-processing. The advantage of separating pre- and post-processing from the
actual simulation code is that the code design remains clearly arranged and the important issue of
optimization for speed only has to be done for the relevant pieces of the main simulation code
impact phenomena between high-energy particles requires relativistic quantum me-

chanics, whereas in a classical model energy dissipation caused by friction probably
has to be taken into account on a phenomenological level.
In many cases, the basic question as to which model is to be used is the main
problem. The next step to prepare the model for an algorithmic description, is the
discretization of the time variable (for dynamic problems) and of the spatial domain
in which the constitutive equations of the problem are to be solved. Then appropriate
algorithms for solving the equations of the mathematical model have to be chosen and
implemented on a computer. Before trusting the output of a newly written computer
program and before applying it to new problems, the code should always be tested
to that effect, whether it reproduces known analytic or experimental results. This
is a necessity as the correctness and plausibility of the outcome of an algorithm
(usually dimensionless numbers) cannot be predicted by looking at the source code.
The success of a computer experiment in essence depends on the creation of a model
which is sufficiently detailed such that the crucial physical effects are reproduced
and yet sufficiently simple for the simulation to still be feasible.
1.4.1 A Brief History of Computer Simulation
The origins of modern computer systems, i.e. systems that are not based on purely
mechanical devices, lie in the development of the first programmable computer Z3
by Konrad Zuse in the 1930s in Germany. More well known however is the Ameri-
can Electronic Numerical Integrator And Computer (ENIAC) which was developed
during war time at the Los Alamos Laboratories (founded in 1943) and which started
to operate in 1946. It was used for calculating ballistic curves and for hydrodynamics
calculations of shock waves in the context of thermonuclear reactions. The ENIAC
(displayed in Fig. 1.6) weighed 30 tons, used more than 18,000 vacuum tubes (thus
counting to the “first generation” of electronic computers) and computed 1000 times
as fast as its electro-mechanical competitors [24]. It was programmed by plugging
cables and wires and setting switches, using a huge plugboard that was distributed
over the entire machine. ENIAC’s basic clock speed11 was 100, 000 cycles per sec-
ond. For comparison, a typical PC today with an Intel i7 CPU employs clock speeds
of at least 4, 000, 000, 000 cycles per second.
In 1946, A.W. Burks, H.H. Goldstine and John von Neumann published a pa-
per [62] that set forth the principles according to which a computer has to be build,
which were later called the “von Neumann principles”, see Fig. 1.7. In this paper, it
was realized that a program could be represented electronically just as the data, thus
doing away with the cumbersome way of programming by a physical modification of
all the switches and patch cords. The MANIAC (Mathematical Analyzer, Integrator
And Computer) was build from 1948-1952 at Los Alamos Laboratories according to
11 The number of pulses per second of the CPU.

Fig. 1.6 Programming panels and cables of the ENIAC on the left. To reprogram the ENIAC one
had to rearrange the patch cords that one can observe on the left and the settings of 3000 switches
at the function tables that one can observe on the right. The very first problem run on ENIAC was
on the feasibility of the hydrogen bomb. It required only 20 s after processing half a million punch
cards for six weeks. This very first ENIAC program remains classified even today. U.S. Army Photo
the von Neumann principles. The MANIAC was programmed at the lowest level, in
machine language, directly addressing and shifting contents of data cells in memory.
In the beginning 1950s, electronic computers became ever more available for non-
military use. This marks the beginning of the field of scientific computer simulation.
Among the first non-military problems carried out with the MANIAC were phase
shift analysis problems of the pion-proton scattering by Enrico Fermi, Hans Bethe,
Nicolas Metropolis et al. [158,231], non-linear oscillator studies12 [159] and some
first early studies of the genetic code by George Gamov [176]. One of the most famous
calculations on the MANIAC was done in the year 1953 by Metropolis et al. [322]:
the equation of state in two dimensions for a system of rigid spheres was calculated
using the MC method.13 These calculations on the classical mechanical N -body
problem introduced what is today known as importance sampling, also referred to
as the Metropolis algorithm (discussed in Sect. 2.6.4 in Chap. 2 and in Sect. 6.6 in
12 These studies later gave rise to the field of soliton research.

13 The term “Monte Carlo” goes back to a 1949 paper by Metropolis and Ulam, see [321].
Fig. 1.7 The von Neumann principles state that any computer should consist of a CPU unit, a
control unit, a memory unit, an input/output unit and a data bus unit. The CPU carries out the
arithmetic and logic calculations, the memory unit allows a program to be loaded from an external
source and can store intermediate results. The controller unit allows for the communication of the
CPU with peripheral hardware, the I/O unit makes it possible to communicate data from/to external
sources and the system bus represents a communication network among the above mentioned parts
Chap. 6). This algorithm, which was ranked as one of the “10 algorithms with the
greatest influence on the development and practice of science and engineering in the
20th century” [126], is still in widespread use today.
The first ever Molecular Dynamics (MD) simulation was reported by Alder and
Wainwright in 1956 at a Symposium on Transport Processes in Brussels. The pro-
ceedings were not published until 1958 [16]. In their paper they calculated the velocity
autocorrelation function and the self-diffusion coefficient for a system of N = 256
hard spheres14 with periodic boundary conditions. The calculations were done on a
“UNIVAC” calculator (UNIversal Automatic Computer), the first commercial mass
produced computer (Fig. 1.8) and later on an IBM-704. In 1957, Wood and Ja-
cobsen [470] and Alder and Wainwright [17] showed with a molecular dynamics
simulation that a molecular fluid of spherical particles which have no attractive in-
teraction, but only a short-ranged repulsion, show a first-order phase transition, i.e.
14 Today, as a rule of thumb, N ∼ 105 particles is about the system size limit for a simple hard
sphere MD simulation that can still be usefully run on a single PC, however producing much better
statistics than was possible in 1957.
Fig. 1.8 First generation computers from the early 1950s. a The MANIAC computer, developed
by John von Neumann and completed in 1952, was responsible for the calculations of “Mike”,
the first hydrogen-bomb. Von Neumann also helped Ulam and Metropolis develop new means of
computing on such machines, including the Monte Carlo method, which has found widespread
application and is considered today among the top 10 algorithms of the 20th century [126]. b The
first commercial (non-military) computer—UNIVAC—built in the United States. UNIVAC was
designed by J. Presper Eckert and John Mauchly, the designers of the ENIAC. The machine was
7.62 m by 15.24 m in length, contained 5, 600 tubes, 18, 000 crystal diodes, and 300 relays. It
utilized serial circuitry, 2.25 MHz bit rate, and had an internal storage capacity of 1, 000 words or
12, 000 characters. The UNIVAC was used for general purpose computing with large amounts of
input and output and it was also the first computer to come equipped with a magnetic tape unit and
to use buffer memory. Its reported processing speed was 0.525 ms for arithmetic functions, 2.15
ms for multiplication and 3.9 ms for division
they showed that such a system can in fact crystallize. The first simulation of a “real”
fluid using MD was published in 1964 by Rahman who simulated 864 Lennard-Jones
particles of fluid argon [375].
During the 1950s and 1960s only slow progress in computational methods was
achieved, which was probably mainly due to the limited computing resources avail-
able during that time. The so-called second generation of computers saw several
important developments at all levels of computer system design, from the technol-
ogy used to build the basic circuits to the programming languages used to write
scientific applications. Electronic switches in this era were based on discrete diode
and transistor technology with a switching time of approximately 0.3 µs. Memo-
ry technology was based on magnetic cores which could be accessed in random
order. Important innovations in computer architecture included index registers for
controlling loops and floating point units for calculations based on real numbers.
Prior to this, accessing successive elements in an array was quite tedious and of-
ten involved writing self-modifying code (programs which modified themselves as
they ran) which is impossible in most high level languages. At the time viewed as a
powerful application of the principle that programs and data were fundamentally the
same, today, this practice is now frowned upon as spaghetti-coding which leads to
programs that are extremely hard to debug and read. During this era many high lev-
Fig. 1.9 The IBM 7094, a typical mainframe computer of the 1970s. Photo courtesy of IBM
el programming languages were introduced, including FORTRAN (1956), ALGOL

(1958), and COBOL (1959). Important commercial machines of this era include the
IBM 704 and its successors, the 709 and 7094, see Fig. 1.9. None of these first high-
level computer languages are used today anymore for scientific computing, except
maybe for FORTRAN because of some very old legacy codes which are still in use.
Any new software for scientific use in high-performance computing today is written
almost exclusively in C or C++.
The second generation of hardware also saw the first two supercomputers designed
specifically for numeric processing in scientific applications. The term “supercom-
puter” is generally reserved for a machine that is at least an order of magnitude more
powerful than most other machines of its era. Since 1983, twice a year, a list of
the sites operating the 500 most powerful computer systems is assembled and re-
leased.15 The best performance on the Linpack benchmark16 is used as performance
measure for ranking the computer systems. The list contains a variety of information
including the system specifications and its major application areas.
15 http://www.top500.org.
16 http://www.netlib.org/linpack/index.html.
Fig. 1.10 An IBM key punch machine of the 1970s which operates like a typewriter except it
produces punched cards (lying on the table) rather than a printed sheet of paper. Photo courtesy of
IBM
Any PC of today is much more powerful than the mainframe computers of the
1960s and 70s, cf. Fig. 1.9. Mainframe computers also were very expensive as most
of the assembly, such as the wiring had to be done by hand and they were typi-
cally installed at large computing centers at universities, research institutes and in
the aeronautics, automotive, defense, and nuclear industries. This era of the third
generation of computers brought innovations in memory technology along with the
miniaturization of transistors in integrated circuits (semiconductor devices with sev-
eral transistors built into one physical component), and the use of integrated circuits
semiconductor memories which were started to be used instead of magnetic cores.
Also microprogramming as a technique for efficiently designing complex proces-
sors, the coming of age of pipelining and other forms of parallel processing and the
introduction of operating systems that included time-sharing culminated in the in-
vention of the microprocessor at the beginning of the 1970s by Intel. Intel produced
the 8088 processor17 which was to become the first personal computer. In 1981 IBM
decided to standardize on the Intel line of 8088 processors for their line of PCs. The
Intel i7 processor of todays PCs is still compatible with the 8088 processor of IBM’s
first PC.
The alternative to time sharing in the 1970s was batch mode processing, where the
computer runs only one program at a time. In exchange for getting the computer’s
full attention at run-time, one had to agree to prepare the program off-line on a key
punch machine which generated punch cards, cf Fig. 1.10. Each card could hold only
17 Intel priced the 8088 microprocessor at $360 as an insult to IBM’s famous 360 mainframe which
cost millions of dollars.

1 program statement. To submit one’s program to a mainframe, one placed the stack
of cards in the hopper of a card reader. The program was submitted and would be
run whenever the computer made it that far. When one came back later, one could
see at the printout showing the results whether the run was successful. Obviously, a
program run in batch mode could not be interactive. Two important events marked the
early part of the third generation: the development of the C programming language
and the UNIX operating system, both at Bell Labs. In 1972, Dennis Ritchie and
Brian Kernighan, seeking to generalize Thompson’s language “B”, developed the C
language [259]. Thompson and Ritchie then used C to write a version of UNIX for
the DEC PDP-11. This C-based UNIX was soon ported to many different computers,
relieving users from having to learn a new operating system each time when computer
hardware was changed. UNIX, or one of the many derivatives of UNIX (such as
Linux, developed in 1994) is now a de facto standard on virtually every computer
system which is used for scientific high-performance computing.
The fourth generation of computer systems in the 1980s saw the use of large scale
integration (more than 100, 000 devices per chip) in the construction of computing
elements. At this scale entire processors may fit onto a single chip. Gate delays
dropped to about 1 ns per gate. Semiconductor memories replaced core memories
as the main memory in most systems; until this time the use of semiconductor memory
in most systems was limited to registers and cache. During this period, high speed
vector processors, such as the CRAY 1, CRAY X-MP and CYBER 205 dominated
high performance computing, cf. Fig. 1.11. Computers with large main memory,
such as the CRAY 2, began to emerge. A variety of parallel architectures began
to appear. However, during this period, the parallel computing efforts were of a
mostly experimental nature and most computational science was carried out on vector
processors. Microcomputers and workstations were introduced and were widely used
as an alternative to time-shared mainframe computers.
The development of the next generation of computer systems was characterized
mainly by the acceptance of parallel processing. Until this time parallelism was lim-
ited to pipelining and vector processing, or at most to a few processors sharing jobs.
This fifth generation of computers saw the introduction of machines with hundreds
(nad nowadays: thousands) of processors that could all be working on different parts
of a single program. Other new developments were the widespread use of computer
networks and the increasing use of single-user workstations. Scientific computing
in this period was still dominated by vector processing. Most manufacturers of vec-
tor processors introduced parallel models, but there were very few (two to eight)
processors in this parallel machines. In the area of computer networking, both wide
area network (WAN) and local area network (LAN) technology developed at a rapid
pace, stimulating a transition from the traditional mainframe computing environ-
ment toward a distributed computing environment in which each user has his own
workstation for relatively simple tasks (editing and compiling programs, reading
mail) but sharing large, expensive resources such as file servers and supercomputers.
Another random document with
no related content on Scribd:
his liberty-loving louts, with Ortega and the rest of his staff at his
heels.
I was left alone and was hesitating as to what I should do when my
Indian servant tugged at my trousers leg. “Follow me, Colonel,” he
said, “I know where there is a boat.” He started off at the run and
covered ground so fast that I had to gallop my horse to keep up with
him. He led the way to the beach near where my cargo had been
landed and pushed a native boat from under a clump of mangrove
trees. We jumped in and shoved off in a hurry, for Ortega and
several of his men had just appeared on the bluff above us and were
making for us. There were no oars in the boat but we pulled a board
loose from the bottom and used it as a paddle. A strong current from
the east swept us clear of the peninsula and out to sea; but I was not
alarmed, for I figured that we would soon be in the path of coasting
vessels. Scattered rifle patter reached us for a long time, indicating
that my former comrades-in-arms were being ignominiously chased
around in a way that must have been most discouraging to Pulgar.
Toward the middle of the afternoon, as we were trying to work in
toward the land, the Indian let our paddle get away from him, which
left us entirely at the mercy of the elements, and I suspected that we
might have fared better if we had stayed on shore.
We drifted around for three days and nights without so much as a
glimpse of a distant sail, and without an ounce of food or a mouthful
of water, save only such as we were able to suck out of our clothes
during and after a providential rain that fell on the second night. On
the morning of the fourth day a fog lifted and close to us was a fleet
of fishermen from the island of Oruba, twenty miles to the westward
of Curacoa. They took us to their island and after we had rested and
eaten for two days a fishing boat took us to Curacoa. There I learned
from Consul Faxon what had happened in Venezuela. Guzman’s
plans had worked out more rapidly than he anticipated when he sent
me to New York for arms, and he landed in Venezuela early in
February at the head of a small force but with a large army waiting
for him. The old Liberals flocked to his standard and with only slight
resistance he entered Caracas and proclaimed himself Dictator. His
victory was so easily achieved and was so largely a personal one
that he did not give to Pulgar the reward to which that general
considered himself entitled, and the latter immediately started a new
revolution.
When I told Faxon the manner in which I had been imposed on and
how I had been impressed into Pulgar’s service, he advised me to
go to Caracas at once and tell President Guzman the whole story.
Though somewhat dubious as to the result, because of the fear that
Guzman would be skeptical, and perhaps brutal, I followed his
advice and went on the next steamer. The same ship carried a letter
to Guzman from Faxon in which he told him of my experiences and
of the precautions I had taken to verify the signature to the order
Ortega had given me on my arrival with the arms. From the effect
which this letter produced I judge that Faxon also said some very
complimentary things about me, but I never had an opportunity to
thank him, for he died before I was in Curacoa again.
I called on Guzman after I knew he had received Faxon’s letter, and
was welcomed with marked cordiality. “Tell me your whole story,” he
said, “but let me assure you, it is believed before it is told.” His face
took on an ugly look when I told him how Ortega had tricked me with
the forged order and he interrupted me to say that he had sent an
officer to Curacoa to await the “Juliette” and direct me to deliver the
arms at La Guaira. This officer’s failure to get to me in advance of
Ortega had not been satisfactorily explained and had, Guzman said,
been severely punished. It was evident that he suspected collusion
between his agent and Ortega.
When I had finished Guzman told me he was surrounded by men
whom he either suspected or hesitated to trust. He wanted a man
whom he could rely on implicitly to watch for evidences of treachery
among those around him, and he was kind enough to say he thought
me the man for whom he had been looking. He asked me to remain
in Caracas for an indefinite time, to mix freely with his entourage and
become intimately acquainted with them and ascertain who could be
trusted and who were doubtful. I could pose as an American who
was studying the country with the idea of making investments, which
would explain my interest in things and my desire to cultivate the
members of his court. I spoke Spanish well and could also converse
easily enough in French, though that language was little used except
among the diplomats.
I accepted his invitation gladly and a part of the time that I was in
Caracas I spent at the Yellow House, the residence of the President,
as his guest. Guzman was the handsomest man I have ever known;
tall and as straight as a sword, with long black beard and dark eyes,
sharp as needles, that could flash fire or friendship. He was
magnetic and winning to the last degree and every inch a ruler of
men, without the faintest notion as to what fear meant. During the
nearly twenty years that he was absolute ruler of Venezuela his
temper was the thing most dreaded through all the land. I have seen
grizzled generals, descended from the best families of old Spain,
turn almost white at the sign of his anger.
Himself a pure Castiliano, he regarded the native Venezuelanos as a
vastly inferior race, thereby furnishing another illustration of his good
judgment, and there was much of contempt in his attitude toward
them. Many times, when they had incurred his displeasure by a
display of cowardice or some other fault, I have heard him abuse a
quailing crowd of the highest officers in the Venezuelan Army in
language much more vigorous and profane than an American
policeman would use to a gang of hoodlums. “You are not worth a
damn,” he would always tell them in conclusion, “except in proportion
to the amount of foreign blood that is in you.” Yet until the day when
he was treacherously overthrown, to the great loss of Venezuela, no
criticism of his was ever resented nor was there ever a whisper of
protest. The people knew their master.
One of the first whom Guzman asked me closely to observe was a
young Indian officer named Joachim Crespo, an aide attached to his
household. I reported that he could be implicitly trusted, and
knowledge of that fact helped me out of a scrape years later, when
Crespo was President of Venezuela.
Not more than ten days after my arrival in Caracas Guzman asked
me to be in his private sala at ten o’clock the next morning, to meet
an old friend. At the appointed hour the Governor of the Casa
Publica came in, with a few officers, escorting none other than Gen.
Vicento Pulgar, who had put to his service my cargo of arms. Pulgar
was in full uniform and bore himself like a hero. His manner was
almost contemptuous and his expression was one of amused
curiosity rather than fear.
Guzman made him a courtly bow and extended his hand, which
Pulgar reluctantly accepted.
“This is an unexpected pleasure,” Guzman said.
“I dare say it is to you, General, but here I am, at your service.”
“I hope you are here as a friend.”
“Whatever General Guzman desires must necessarily be accepted
as an accomplished fact.”
Guzman turned to the Governor and asked him the occasion for the
call. The Governor replied that they had brought General Pulgar as a
prisoner of war.
“Prisoner!” exclaimed Guzman with profound astonishment. “My
friend General Pulgar a prisoner! If that is the purpose of your visit
you may retire.”
After the officers had departed Guzman turned to Pulgar with a more
serious air. “You will be my guest in Caracas until such time as I
need you elsewhere,” he said. “I will be pleased to receive a call
from you every day.”
Pulgar bowed; no other parole was necessary.
That was Guzman’s way of doing things and it was well understood,
especially by men of intellect like Pulgar. No firmer hand than
Guzman’s ever ruled but it was ordinarily encased in a velvet glove.
His bare hand, which was displayed only when extreme conditions
demanded, was a sign of terror.
As Pulgar was leaving he stopped and congratulated me on my safe
trip to Caracas. I thanked him, with the same politeness. Neither of
us alluded to his seizure of my arms or to my enforced service with
him. Pulgar and I subsequently became good friends.
I congratulated Guzman on his diplomacy and his shrewd effort to
turn a powerful enemy into a useful friend, though I doubted if he
would succeed.
“If I and my good adviser, Captain Boynton, cannot pull the claws of
the General, we will have to take the consequences,” he said. From
that I understood that I was to keep close watch of Pulgar and report
daily, which I did. Everything that I saw and heard indicated that
Guzman’s diplomacy would fail. Pulgar told his friends openly that
while Guzman seemed very friendly he was not deceived and would
kill him at the first opportunity. “Well, he’ll have plenty of opportunity,”
said Guzman with a laugh when I reported this to him.
There was a reception at the Yellow House a few nights later. Pulgar
was invited and was present. Guzman soon found an opportunity to
engage him in conversation. “I have already found that being
President of Venezuela has its objectionable features,” sighed
Guzman after they had chatted lightly for a few minutes. “One has to
listen to so many ridiculous tales. For instance, I have heard many
foolish stories about you, one of them being an alleged threat to kill
me the first time you have a chance.”
“I don’t know about the others, but I did say that,” replied Pulgar.
Guzman shrugged his shoulders, as though wearied. “How often,” he
responded, “we say we are going to do things which we may think
we will do but which we never do do.”
“When I get an opportunity that a gentleman can take advantage of, I
intend to kill you, General Guzman,” said Pulgar, still smiling.
“Let that be the understanding then,” answered Guzman as he
walked away, without displaying the slightest concern.
The very next day Guzman sent Pulgar an invitation to come to the
palace at three o’clock and go driving with him. Contrary to his
custom he ordered that no guards accompany them. They had not
gone a quarter of a mile when one of the front wheels came off and
both of them were thrown out in a heap. As they disentangled
themselves Pulgar drew a revolver but it was not well out of his
pocket before Guzman had him covered with his pistol.
“Ah, you were prepared for me, I see, General,” said Pulgar.
“I am always prepared for friends and enemies alike,” replied
Guzman.
They put up their weapons and walked back to the palace.
“I am sorry our ride was so short,” said Guzman.
“It was long enough,” was Pulgar’s reply, “to convert an enemy into a
friend.”
“In that case it has been truly delightful,” responded Guzman. They
shook hands and that was the end of the Pulgar revolution.
Peace palled on Pulgar and he died not long afterward. As was his
right he had the largest funeral ever seen in Venezuela. Without
exception he was the bravest man I have ever known. He had all of
Frank Norton’s daring and added to it what seemed to be a foolhardy
recklessness that times without number carried him right up against
old Graybeard’s scythe, yet he always knew the chances he was
taking and coolly calculated them. When he was stripped he looked
as though he had been run through a threshing machine. From head
to foot he was covered with scars left by knives, swords, and bullets
of all sizes. In an assault on the fortress at Porto Cabello, years
before I knew him, he climbed into an embrasure and over the mouth
of a cannon just as it was fired. Had he been a second later he
would have been blown to pieces. The explosion burned nearly all
the flesh off his legs and reduced them to pipe-stems. He was a tall,
handsome man of pure Castilian blood; a revolutionist by birth,
breeding, education, and occupation, and his one ambition was to be
President of Venezuela. I doubt if that country will ever produce
another just like him.
It was known that Guzman favored the introduction of foreign capital
to develop the wonderful resources of Venezuela, the full extent of
which is not even yet understood, and Caracas was soon over-run
with concession hunters. Many of them sought my support and
offered me all sorts of inducements, but I told all of them that I had
no influence with Guzman and would not use it if I had, in such ways
as they desired. I always advised Guzman fully as to whom the
concession hunters were and what they wanted. One of those on
whom I thus reported was Cyrenius Fitzgerald, an American civil
engineer, who sought a concession covering the delta of the Orinoco
and a considerable distance up the river, which section then was an
unknown land. Guzman wanted a report on it and asked me to visit
it, which I did, in company with Fitzgerald and an English engineer
named Tucker, who was there making a survey for the railroad which
subsequently was built between Caracas and La Guaira. We made
the trip on the old government boat “Bolivar,” being away two months
and going up the Orinoco as far as Ciudad Bolivar. We went over
much of the territory included in the proposed concession and
explored many uncharted passages in the delta of the river which
had long been safe havens for revolutionists and smugglers. I
became enchanted with the country, which was rich in minerals and
valuable woods. In reporting to Guzman and talking with him about
the project, I found that he was to receive a large block of stock in
the enterprise. This concession finally was granted by Guzman in
1883, without any solicitation from me, and thirteen years later it was
decreed by fate that I should become manager of the property for the
Orinoco Company, Limited, which is now known as the Orinoco
Corporation.
CHAPTER V
THE MAROONING OF A TRAITOR
I HAD been with Guzman Blanco for about a year after he

proclaimed himself Dictator of Venezuela, on February 14, 1871,
when I began to grow restless again. This was in no sense due to
any fault I had to find with Guzman. He had treated me with every
mark of friendship and had proved, time and again, that I possessed
his entire confidence. He had paid me fifty thousand dollars for the
cargo of arms which Pulgar secured through Ortega’s forgery and
had been liberal in other financial matters, though I would not accept
any direct payment for my confidential services, as I considered
myself, in a sense, his guest. But, under the strong hand of Guzman,
things were settling down to a humdrum, and I rebelled against
peace and order and fretted under the restraint of the land. At sea I
could go where I pleased, when I pleased, and do what I pleased; on
shore, except for the Yellow House and the evening social events, all
of which were alike, my time was largely divided between Madam
Santa Amand’s hotel in Caracas and the old Posada Neptuno in La
Guaira, and my movements were circumscribed by the part I was
playing. Then, too, revolutions were popping in Central America,
according to the reports that reached Caracas, and I felt that I was
missing a lot of excitement and some business. This latter
consideration entered into my thoughts not largely, and at all only
because my expenses were greatly in excess of the amounts I
received from Guzman in roundabout ways. In those days and for
years afterward, I gratified my foolishly extravagant tastes without
any regard to the cost of things; it is only within recent years that I
have come to understand that money has a value.
With my whole nature clamoring for a change to more strenuous
scenes I put the situation up to Guzman and secured his permission
to go away, on the promise that I would return within six months. I
summoned the “Juliette” from Curacoa and set sail for England, for
the double purpose of securing a cargo of arms, with which to add to
the joy of living in Central America, and looking up Frank Norton,
who had so well planted within me the germ of his China Sea
insanity that it was taking root. With the good little ship heeled over
to the steady trade winds that fanned my dusky cheek, lovingly as I
fancied in my enthusiasm, and with the waters that are nowhere else
so blue murmuring a welcome back to them, I was again a rover of
the sea and my exultant soul joined in the lyric chorus of the rigging.
We stopped at St. Thomas, that haven of thieves, blacklegs, and
revolutionists, and there I met General Baez, brother of
Buenaventura Baez, President of Santo Domingo, and his Minister of
War. Buenaventura Baez was one of the most interesting characters
the romantic West Indies have produced. He was the son of a rich
mulatto and was born early in the last century. He coöperated with
General Santana in establishing the independence of Santo
Domingo and was President from 1849 to 1853, when he was
supplanted by Santana, who expelled him from the island. Santana
was deposed three years later and Baez, who had spent the interval
in New York, resumed the presidency. Two years later he was once
more ousted by Santana and forced to live abroad until 1865, when
he again assumed the presidency. In 1866 General Pimental headed
a successful revolt in favor of General Cabral, and Baez was
banished a third time, going to St. Thomas. His star was in eclipse
only a short while, however, for the following year he again fought his
way to the presidential chair. In the latter part of 1869 he signed two
treaties with President Grant, one for the cession of Samana Bay,
which probably is the most beautiful harbor in the West Indies and
was wanted by our Navy Department for years before these treaties
were signed and for many years afterward, and the other for the
annexation of the whole island of Santo Domingo to the United
States. The people of Santo Domingo approved both of these
conventions at an election decreed by Baez in February, 1870, and
held under the guns of an American warship, but the United States
Senate refused to ratify either treaty. President Grant believed
strongly in this annexation, wherein he showed his farsightedness,
and a commission which he sent to the island reported, in the Spring
of 1871, in favor of the treaty; but sentiment in the Senate was
decidedly against it and the measure was not pressed.
If Grant could have lived until to-day he would find considerable
satisfaction in the protectorate the United States has assumed over
Santo Domingo, which really amounts to American control. The
same course must be taken with helpless Hayti, and it may well be
that before these lines are read the administration of the finances of
the “Black Republic” will have been taken over by American officers;
and the American minister, acting under orders from Washington, will
be the real ruler of the land, as he is in Santo Domingo. Let me
digress here to express the conviction that within ten years every
European possession in the West Indies, with the possible exception
of Barbadoes, will come under the Stars and Stripes. Even if
economic conditions do not compel this change, as they would do
sooner or later, it will be made necessary by the completion of the
Panama Canal. The United States, though seldom given to any
riotous display of good sense, is still too wise a nation to permit a
foreign power to have a naval base almost within gunshot of Colon,
from which it could strike a quick and destructive blow at the inter-
oceanic waterway.
Conditions are ripe for the change. England has made a failure of
governing her islands and, in advance of formal retirement, has
abandoned her great naval station at Saint Lucia, on which millions
of pounds were spent, and withdrawn her warships from the
Caribbean. The Danish Islands are a heavy and continuous drain on
the Copenhagen treasury that cannot be maintained for many years
longer, and Washington years ago, through clear-visioned John Hay,
served formal notice on Denmark that the sale of these islands to
any nation except the United States would be regarded as an
unfriendly act. It was the determination then to keep these islands
away from the outstretched hands of Germany, because of their
proximity to South America, and there are many more reasons now
to prevent their transfer to any foreign power. They are so largely
owned by Americans that they are practically American colonies to-
day. The French Islands are the most prosperous of all, but only
because of a bounty on sugar which the national government is
anxious to drop. Holland has no reason for retaining her islands,
which are an expense to which no glory attaches. Under American
ownership these beauty spots would be restored to their old-time
prosperity and no one knows this so well as the islanders
themselves. In my judgment it is a matter of only a comparatively few
years until England, France, Denmark, and the Netherlands will
enter into some arrangement, the details of which I do not attempt to
predict, by which all of their Caribbean islands will be turned over to
the United States. The only possible exception is Barbadoes, which
England may wish to retain as a midway station on her commercial
highway to South America, but as that poverty-stricken islet, which
has twice disappeared under the sea and then bobbed up again, has
no port that could be defended, there might be no objection to such a
plan. Cuba is certain to become an American possession, for the
Cubans are as incapable of self-government as are the Filipinos, and
if Santo Domingo and Hayti are not recognized as children of the
United States, they will be its wards. The United States, too, must
take a larger hand in the affairs of Central America and Venezuela.
The Monroe Doctrine cannot run on one wheel. At the same time
that it protects the Latin-American countries from European
aggression, it must compel them to pay their debts and maintain
order. I am glad, however, that this theory did not obtain in the old
days, for it would have robbed me of many exciting episodes.
The defeat of Grant’s annexation project gave Pimental and Cabral
an excuse for starting a new revolution, and they were beginning to
show their hand when I ran into General Baez at St. Thomas. He
knew of my association with Guzman Blanco and at once
approached me with a proposition to go to Santo Domingo to aid his
brother in the troubles he foresaw. He also suggested that I might
undertake a mission to America or Europe in relation to the
readjustment of the debts of the island, which even then were
becoming burdensome and a source of much anxiety to the party in
power, because of the insistent belief of the creditors that they were
entitled to their money when it was due. I told him I knew nothing at
all about finances but that, if I could get an extension of leave from
Guzman, I would consider any practical plan that promised
excitement. He said he would consult with his brother and write me
at Caracas.
We went on to London, where I learned that Norton was in the
Mediterranean with the “Leckwith,” impatiently carrying general
cargoes. I left word for him with Nickell & Son that I expected soon to
be ready to go out East with him, took on a cargo of arms and
headed for Costa Rica, where I had information that a revolution was
hatching against Gen. Tomaso Guardia, who had recently come into
power. For this trip, I remember, I took the name of “Captain John F.
Kinnear.” We had some trouble in getting away, for the British
Government was still dead set against filibustering, and in the hope
of removing all suspicion I gave our destination as Kingston,
Jamaica, though I had no idea of stopping there. I gave the ship a
new set of papers, showing British registry, and was, of course, flying
the British flag.
We ran into bad weather in the Caribbean and were forced, after all,
to put in at Kingston, leaking badly. The ship was so opened up, in
fact, that she had to be recalked and have a few new planks, which
necessitated putting her in dry dock. The port regulations stipulated
that when a ship went in dry dock a general cargo could be left in
her, at the option and risk of the owner, but that all explosives and
munitions of war must be taken out and stored in the government
arsenal, or in some place selected by the commandant. There was
nothing for it but to take out our cargo, and five days were consumed
in loading and repairing the ship. I had the work hurried with all
possible speed, for the mail ship from England was due in nine days
after our arrival and I was fearful that she would bring an order for
our detention, which, as a matter of fact, she did, as I learned years
afterward. When the repairs were completed the governor of the
island refused to allow us to reload our cargo, as he had an
intimation that the ship was not what she pretended to be. This hint,
it developed later, came from Jimmy Donovan, a “sea lawyer” whom
I had shipped at the last minute in the hurry of getting away from
London. He made what is known on the sea as a “pier-head jump.”
On the fourth day I prevailed on the governor to allow us to take on
our cargo, but he insisted that the ship must be held, with both
anchors down, until further orders. I decided that we would go out
that night and so informed Lorensen, the sailing master. Knowing me
even as well as he did he laughed incredulously, thinking I was
joking, for the channel through the harbor was shaped like the letter
“S” and commanded by a fort which could, as he said, blow us out of
the water without half trying.
“Just the same,” I said, “we are going to sea or to hell to-night.”
“All right, Captain, but it will be to hell, if I am any judge,” was the
quiet reply of the game Lorensen, than whom a braver or better
seaman never walked a deck. During the evening he greased all of
the blocks so we could start on our problematical journey without any
noise. The moon went down at midnight and before it was out of
sight we had one anchor up, with a muffled capstan. We were
getting up the other when the harbor policeman came along. A few
Bank of England notes blinded him and we got under way, with two
of the ship’s boats towing us and the tide helping us along. Evidently
the fort had orders to look out for us but we caught them napping,
apparently, for we were almost past it when we were hailed and
ordered to stop. In a minute, without giving us a decent chance to
heave to, even had we been so inclined, they whanged away at us.
The second shot went clear through us, just below the waterway,
and Lorensen, who was with me at the wheel, exclaimed grimly,
“Here we go, Captain.”
But he was mistaken, for in the darkness their gunnery was not up to
the standard of British marksmanship, for which I have a wholesome
respect. They kept at it hard enough but all of their shots went wild,
except for one that punched a hole in the port bulwarks forward,
though from the way the shells whistled I have no doubt our canvas
would have been punctured many times, had it been up. We were
soon under cover of the Myrtle Bank Hotel and after that two ships
protected us until we were far enough away so that only a chance
shot could reach us. When we were well enough out in the harbor so
that we could manœuvre and get the full effect of the light breeze
that was blowing over the salt flats, we set all of our sails and pulled
away.
At daylight I had the carpenter at work fixing up the little damage the
fort had done us, and it was well that we were quick about it for
during the afternoon we met the old warship “Bellerephon,” which
was attached to that station, coming in from a trip around the island
ten days ahead of time. We were preparing to salute her when she
stopped and hove us to with a blank shot. I don’t think I have ever
been more surprised, for there was no wireless telegraph in those
days and I could not conceive how she had gotten word that we
were suspected of filibustering. While I was racking my brain for
some solution of the problem Lorensen ran forward, leaned out over
the side, and came back and reported that there was a blue shirt
under the bobstay. That explained it, for in those days it was an
unwritten law in the British Navy that when a sailor on a merchant
ship had any pronounced complaint to make, regarding either his
own treatment or general conditions on the vessel, he would hang a
shirt in the chains, under the bowsprit, where it would not be seen by
the officers unless they were looking for it, as a signal to any warship
they met that there was something wrong on board. Whenever and
wherever a warship saw a shirt fluttering under the bobstay the
vessel was held up and carefully investigated.
I suspected at once that it was Jimmy Donovan who had hung out
the shirt, and I had him bucked and gagged and stowed away in the
hold before he could have said “Jack Robinson.” Then, quickly, I
made an entry on the log which showed that he had been left in the
hospital at Kingston, with pernicious fever. By that time the lieutenant
from the “Bellerephon” was alongside. When he came aboard I
assumed a look of injured innocence and profound surprise. He
ordered me to muster the crew aft and called for my papers. To my
great satisfaction he merely glanced at the certificate of registry,
which was forged, and centred his attention on the crew list. The
men answered to their names as he called them off. When he came
to Donovan I explained that he had been taken sick at Kingston and
left there, and produced the log, which satisfied him.
“Who among you has any complaint to make?” he asked of the men.
There was no response, and he repeated the question.
“Don’t be afraid,” he encouraged them. “The ‘Bellerephon’ will
protect you. If you have any complaint to make, step out and make it.
We will see that you get fair play and, if necessary, take you on
board.”
No one moved, and after waiting some time the lieutenant turned to
me with the remark that everything seemed to be all right. I told him I
had heard of no complaints from any of the men and asked why they
had “stood us up.”
“Why, there is a shirt out forward,” he explained. I suggested that
perhaps some of the crew had been washing. Hearing my remark a
quick-witted fellow named Bill Johnson, who had shipped on my first
trip with the “Juliette,” stepped out and said he had washed his shirt
that morning and hung it in the chains to dry, without knowing that it
meant anything. “I’ve been a sailor for a good many years but that is
one signal I never heard of before,” he said.
“Is that true, Bill?” asked the lieutenant with what seemed like just a
shade of suspicion.
“It is, sir,” replied Bill with the steady gaze of an honest man.
“He is a ‘True Bill’ all right,” I told the young officer as I shot a grateful
look at the grizzled sailor that meant a raise in wages. “He is the
oldest man on the ship and one of the best. That shirt signal is a new
one on me, too, and I thought I knew all the signs of the sea.”
“Very good, sir,” he replied. “It is quite evidently a mistake.”
He then returned to the “Bellerephon,” which answered our salute,
and we squared away for Costa Rica. My mind was free from any
further fear of capture, for a stiff breeze was singing over our quarter,
and I knew by the time the old warship could get to Kingston and
start after us again we would be well out of reach. As soon as she
was hull down I mustered the crew aft and complimented Bill on his
ready wit and rewarded it. He was with me for years after that and
was never known by any other name than “True Bill.”
I then reminded the men that, in accordance with my invariable rule
when running contraband, I had told all of them the exact nature of
our voyage before we were out of sight of land and had offered to set
ashore any who did not wish to undertake it, while those who stayed
with me were to receive double pay, and a bonus out of the profits in
addition, in consideration of the hazardous nature of the trip.
“Therefore,” I told them, “the treachery of Donovan has not only
endangered your extra pay and bonus but also placed your freedom
in jeopardy. As he was one of your number I will turn him over to you
for such punishment as you think his case deserves. I, of course,
reserve the right to review your verdict, but I do not believe you will
be too lenient with him.” The crew welcomed this announcement with
cheers, which could not be regarded as a good omen for the traitor,
and a court-martial was organized, with the “bos’n” at the head of it.
Donovan confessed when he was brought before the court,
whereupon it was unanimously and speedily decided that he should
run the gantlet and be marooned, which verdict I approved, for I
believed it to be none too severe. The crew prepared for the first
ceremony by knotting a lot of rope ends and tarring them until they
were as hard as iron but flexible. They then formed in a double line
the full length of the ship and as Donovan ran down the middle of it
they laid on so well that he was leaving a trail of blood before he
tumbled in a heap at the end. He was then placed in the brig and
kept there until we came to a small island off the Costa Rican coast,
on which he was landed with enough water and provisions to last
him a couple of weeks or more and a flag that he could use to signal
any vessel coming his way. There was not a great deal of travel
down that way in those days and he may still be there, doing a
repetition of the Robinson Crusoe act, though the island was not
very large and the boat’s crew that landed him reported that they
saw no goats. Donovan was helpless from fear when he was
lowered into the boat to be rowed to the island, and begged for
mercy, but that was something our cargo did not contain.
The arms we carried were sold to the revolutionists in Costa Rica,
being paid for partly in cash and partly in coffee, which I sold at
Curacoa. From there I returned to Venezuela and reported to
Guzman Blanco, after having been away only about four months.
Not long after my arrival in Caracas, where I resumed my old
position as confidential agent for Guzman, I received a letter from
President Baez asking me to enter his employ, to reorganize his
army and aid him in suppressing the revolutionary feeling which was
being developed by agents for Pimental and Cabral. He offered to
give me a commission as General in the Santo Domingan Army,
which he did do later, and to pay me liberally for my services, which
he didn’t do. I replied that I had again associated myself with
Guzman and that while no length of service had been specified, I
wished to remain with him at least a short while, after which I would
try to get leave to join the Santo Domingans.
Guzman was paving the way for his election as Constitutional
President, which was accomplished the next year, 1873, and all of
his friends were working to that end. He was supported by a public
sentiment that became practically unanimous, but there were a few
who were unalterably opposed to any established order of things and
who could not get over the habit of “revoluting,” with or without
provocation. During the Fall and Winter these discontented ones
gradually drew together under the leadership of General Pulido.
Guzman was kept advised as to what they were doing but their
following was so small that it caused him no uneasiness and, to
further strengthen himself with the people, he determined to take no
steps against them until they came out in the open, when he was
prepared to crush them. The moment the rebels raised their banners
Guzman took the field against them, in person. At the head of an
army of four thousand veterans he marched to Valencia where he
met Pulido and routed him, following up his scattered forces and
almost annihilating them, and the revolt was stamped out with one
smashing blow. That was the last hand raised against Guzman for
seventeen years; during all of that time he was the absolute dictator
of Venezuela. The constitution prohibited the President from
succeeding himself so he occupied that office for alternate terms,
with an obedient dummy serving in the intervals, which he spent in
Europe as Minister Plenipotentiary, directing the government by mail.
His rule was wise and progressive. Railroads were built, roads
improved, schools established, and real religious liberty took the
place of clericalism. He was betrayed, in the end, by his supposed
friends, men whom he had raised to prominence and prosperity. Had
he been succeeded by a man as strong and able as himself
Venezuela would to-day be the foremost country in South America,
instead of the one most uncivilized.
Not long after the campaign against Pulido, in which I served on
Guzman’s staff, I received another letter from Baez, urging me to
come to Santo Domingo. The same mail brought a letter from Baez
to Guzman, asking him to grant me leave of absence for a few
months to enter his service. Guzman was flattered by this request
and with his permission I went to Santo Domingo City in the Spring
of 1873, on the “Juliette.”
CHAPTER VI
A SWIFT VENGEANCE
PRESIDENT BAEZ of Santo Domingo was short and thin and had a
washed-out look, as though his skin had been faded by chemicals
instead of by a three-quarters’ admixture of white blood. He had
large full eyes that were shifty and insincere. He was clever but
superficial, cunning and treacherous. Had I seen him before I went to
his cursed country, to reorganize his army and aid in putting down
the growing revolutionary sentiment, I would have remained in
Venezuela or gone elsewhere in search of adventure, for he looked a
coward and provoked distrust. I had heard of him only as a good
fighter but that reputation, I became convinced soon after my first
visit to the “palace,” had been earned for him by his former friends
and supporters and was in no sense the work of his own sword, at
least so far as recent years were concerned. In his earlier days he
might have displayed more bravery, and he must have shown some
courage to arouse a fighting degree of loyalty that had four times
swept the country, but presuming that to be true he had gone back
greatly with advancing age. He seemed to have convinced the
superstitious mulattoes, with whom the still more fanatical full-
blooded blacks were always at war, that he was a real man of
destiny whose course could not safely be interfered with, and his
successive successes probably were due more to that belief than to
any other cause. His brother, the Minister of War, had all of the
President’s faults in accentuated form and added to them an
inordinate vanity. He was jealous of me from the start. He had
expected that I would recommend to him such changes in the
“military establishment” as I thought wise, but I insisted on doing
things myself and having a free hand, which the President was quite
willing to give me, perhaps because he was suspicious of even his
own brother.
The “army” was, in reality, not much more than an unorganized body
of densely ignorant natives who, as practically the only
compensation for their supposed loyalty, were allowed to carry guns,
which they did not know how to use. I taught them how to march
without getting in each other’s way, how to handle their arms without
shooting themselves, and as much discipline as they were amenable
to, but I fear my efforts did not go much beyond that even though
they did effect a decided improvement. One of my first
recommendations to the President was that he buy and fit out two
small gunboats with which to patrol the coast and hold in check such
revolutionary centres as Monte Cristi, under threat of bombardment.
They could also be used, as I pointed out, to transport troops quickly
to rebelliously inclined districts. The President thought well of the
plan and, though I advised steamers, he directed that the “Juliette,”
for which he agreed to pay a fair price, be converted into such a
craft. I ordered five small rapid-fire guns sent from England to
Halifax, Nova Scotia, and, the revolutionary spirit seemingly having
subsided with the improvement in the army, took the “Juliette” there
in the Summer of 1873, to have her decks strengthened and mount
the cannon. We returned early in the Fall to find that the smouldering
revolution had burst into a flame and a large force was marching on
Santo Domingo City, and only a few miles away. When I reached the
palace the President and his brother were vehemently but vainly
advising each other to be brave.
“What shall we do—what shall we do?” demanded the President as I
entered the door.
“It strikes me that it might be a good scheme to fight,” I replied, with
no attempt to conceal my disgust at their attitude. “In fact, I should
say it is up to us to fight, and fight until we are all bloody, if we have
to.”
“Yes, yes, but where?” queried the trembling chief executive.
“Go out and meet them,” I advised. “They probably will not be
looking for us, as I judge that would be a departure from the
established Santo Domingan method of warfare, and we may be
able to take them at a disadvantage.”

Ebook Computational Multiscale Modeling of Fluids and Solids Theory and Applications 3Rd Edition Martin Oliver Steinhauser Online PDF All Chapter

Uploaded by

Document Information

Original Title

Copyright

Available Formats

Share this document

Share or Embed Document

Sharing Options

Did you find this document useful?

Is this content inappropriate?

Copyright:

Available Formats

Ebook Computational Multiscale Modeling of Fluids and Solids Theory and Applications 3Rd Edition Martin Oliver Steinhauser Online PDF All Chapter

Uploaded by

Copyright:

Available Formats

Computational Multiscale Modeling of

Fluids and Solids Theory and

Multiscale Biomechanics: Theory And Applications 1st

Computational geomechanics theory and applications

Introduction to Computational Nanomechanics: Multiscale

Computational Structural Concrete Theory and

Optimization for Chemical and Biochemical Engineering:

Artificial Intelligence Theory and Applications 973

Handbook of Personality Theory and Research 4th Edition

Bayesian Modeling and Computation in Python 1st Edition

Martin Oliver Steinhauser

More information about this series at https://link.springer.com/bookseries/8431

ISSN 1868-4513 ISSN 1868-4521 (electronic)

Freiburg, Germany and Martin Oliver Steinhauser

The ﬁrst edition of Computational Multiscale Modeling of Fluids and Solids—

Freiburg, Germany and Basel, Switzerland Martin Oliver Steinhauser

independent of the application of any particular numerical technique. A good

The number of scientists and engineers using computer simulation as a general

Freiburg, Germany Martin Oliver Steinhauser

2.5.4 Relativistic Wave Equations . . . . . . . . . . . . . . . . . ..... 75

4.2 Numerical Solution of Differential Equations . . . . . . . . . . . . . . . 196

Part II Computational Methods on Multiscales

6.2 Fundamentals of Statistical Physics and Thermodynamics . . . . . . 283

7.8 Continuum Theory . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 367

Appendix A: Further Reading . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 389

AFM Atomic Force Microscopy

Box 2.1 Deﬁnition of a group, Abelian group . . . . . . . . . . . . . . . . . . . . . . 71

1.1 Physics on Different Length- and Timescales

1.1.1 Electronic/Atomic Scale

The subatomic electronic structure of a material yields information on molecular

Functional Theory (DFTs) (discussed in Chap. 5) and were developed by different

1.1.2 Atomic/Microscopic Scale

Simulations performed at the atomic or microscopic scale of molecules are much

1.1.3 Microscopic/Mesoscopic Scale

1.1.4 Mesoscopic/Macroscopic Scale

1.2 What are Fluids and Solids?

Fig. 1.2 Typical phase

crystals, e.g. electrical conductivity of metals, and in a theoretical description one

Definition (Pair correlation function)

In Fig. 1.3 a typical pair correlation function of a fluid is displayed schematically.7

Fig. 1.3 Typical pair

where k is the scattering vector, N is the number of particles, I0 is the intensity of

1.3 The Objective of Experimental and Theoretical Physics

Fig. 1.4 Computer Simulation as a tool combining theory and experiment

1.4 Computer Simulations—A Review

Computer simulation is adding a new dimension to scientific investigation and has

impact phenomena between high-energy particles requires relativistic quantum me-

1.4.1 A Brief History of Computer Simulation

11 The number of pulses per second of the CPU.

12 These studies later gave rise to the field of soliton research.

el programming languages were introduced, including FORTRAN (1956), ALGOL

cost millions of dollars.

I HAD been with Guzman Blanco for about a year after he

You might also like