A Network

for
Computational Nanotechnology
Mark Lundstrom
Electrical and Computer Engineering
Purdue University

1. NSF’s Nanoscale Modeling and Simulation Program

2. The nanoHUB
3. The Network for Computational Nanotechnology

Supported by the National Science Foundation, Indiana’s 21st Century Res. and Tech. Fund,
and the ARO DURINT program
 Purdue University

Nanoscale Modeling and Simulation

1. Nanoengineered materials (Balazas, et al., Pittsburg)

2. Patterned Magnetic Nanostructures (Clemens, et al, Stanford)

3. Nanoscale Film Morphology (Rahman, et al., Kansas State)

4. Nanostructured Membranes (Wagner, et al. Deleware)

5. Biomolecules in Microfluidic Devices (De Pablo,et al. Wisconsin)

6. Quantum Computation (Lloyd, et al., MIT)

7. Molecular Electronics (Lundstrom, et al. Purdue)

 Patterned Magnetic Nanostructures
Purdue University
B. Clemens, K. Cho, D. Chrzan, H. Gao, W. Nix
Stanford University and U.C. Berkeley
Goals: DNA flowing through 8mm channel
Develop a predictive nanostructure patterning (Courtesy of D. C. Schwartz)

method using multiscale modeling (quantum,

atomistic and continuum models) and apply to
magnetic nanostructures as a prototype
system with critical experimental validation

KMC
Accomplishments:
• Ab initio study of metal
surface kinetics as a Ab initio
function of surface strains
• Strain-dependant kinetic
Monte Carlo simulation of
nanostructure patterned
growth
• Identification of micro-
structure patterning as
nanostructure control
technology
 Biomolecules in Microfluidic Devices
Purdue University
J. J. de Pablo M.D. Graham
University of Wisconsin-Madison

Motivation: DNA flowing through 8mm channel

(Courtesy of D. C. Schwartz)
Emerging nanoscale technologies, such
as biodetection /microseparation / DNA
sequencing require predictive modeling
tools for rational design of single-molecule
flows in devices where molecular and device
sizes are comparable

Accomplishments:
• first predictive model of flowing DNA
solutions in a micron-scale channel
• first computations of diffusion and
1-10 mm flow behavior in the channel
Ongoing work:
• transport of DNA through nanopores
• experimental validation of model
100 nm-1 mm
1-5 nm • application to single-molecule sequencing
• flow-enhanced, directed ligations

Vision: tools and principles for in silico rational design of biomolecular processes
 Molecular Transport in Nanostructured Materials
Purdue University
Norman Wagner, Stanley Sandler Raul Lobo, Douglas Doren
University of Delaware
Henry Foley (PSU)
Goal:
Develop a predictive, coherent theoretical description of configurational
diffusion from first principles. A novel, hierarchical approach will connect ab initio
quantum mechanical calculations to mesoscopic diffusivities and thermodynamic
solubilities. Applications include gas separation in nanoporous carbons and
permeation through polymers.
ab initio quantum
mechanical calcs. of
Nanoporous
guest-host interactions
Carbon (NPC)
for gas separation

TubeGen: Online Molecular Dynamics

Carbon Nanotube simulations of diffusion
gen. program in polymers and NPCs
 Nanoscale Quantum Simulations
Purdue University
Seth Lloyd and David Cory
Massachusetts Institute of Technology
Goals: Experimental Methods:
• Use a quantum information processor (QIP) • NMR is used as a ‘Quantum Analog
to investigate nano and sub-nanostructures. Computer’ to simulate complex quantum
• Explore propagation of information from the systems in large Hilbert spaces.
sub-nano to macro scales.
• Both chaotic and regular maps can be
Implementation of the quantum baker’s map implemented in a spin system.

Density matrices

pseudo reverse map

pure state

decohere
forward reverse map
bit
map

Decoherence generates one bit of information

Molecular Nanoelectronics: Purdue University

From Hamiltonians to Circuits

Mark Lundstrom and Supriyo Datta
Purdue University
Mark Ratner (Northwestern) and Mark Reed (Yale)

SAMFET
pseudo Schön, et al.,
pure state Nature,413,713,2001
L

MOSFET
CNTFET
Bachtold, et al.,
Science, Nov. 2001
Molecular Nanoelectronics: Purdue University

From Hamiltonians to Circuits

Electronic Devices Chemistry
Classical/quantum electrons quantum mechanical
in an open system far from electrons in isolated molecules
equilibrium at equilibrium

quantum mechanical electron

transport in molecular scale
devices under bias

Nonequilibrium Green’s function (NEGF) approach with an atomic level basis

Then on to circuits and systems….
 Device simulation at the Purdue University

nano/molecular scale
Gate
silicon dioxide
source L = 10 nm drain
SiO2 silicon dioxide

Contact Gate
m2 current VD

Xylyl Dithiol

energy--->

position --->

S. Datta, et al., Phys. Rev. Lett., 79, 2530, 1997

 Compact models for Purdue University

circuits and systems

 T 
ID  W CoxT V - VT 
 2 - T  GS

Gate
ID
EF

EF - qVDS
VDS

  /2 
ID  W Cox  T T VGS - VT VDS
 kB T / q 
 Computational nanotechnology Purdue University

is different
atomic/molecular

Gate

circuit models
Gate

mesoscale devices
 Purdue University

Why compute?

• to understand

• to explore

• to design
 Purdue University

Challenges in
Computational Nanotechnology
• bridging length and time scales
• producing and conveying understanding
• maintaining close ties with experimentalists
• computational demands
• solving problems quickly
• collaborating and interdisciplinary research
• providing users access to simulation tools
• education and support
 www.nanohub.purdue.edu
nanohub.purdue.edu Purdue University

100 nodes (200 cpu’s)

1.2 GHz
web/ 1GB RAM
enabling
-network operating system
-logical user accounts
-virtual file system
PUNCH
middleware
-resource management system

Software applications resource workstations

Research codes servers
management Linux clusters
 Purdue University

CNTbands
 Purdue University

The nanoHUB
What can you do?
• simulate 10-nm scale MOSFETs with nanoMOS

• simulate conduction in molecules with Hückel-IV

• simulate carbon nanotube transistors with CNT_IV

• read “Resistance of a Molecule” and work exercises

with Toy_Molecule

• Take a 2-day short course: “Electronic Device

Simulation at the Nano/Molecular Scale”
 Purdue University

The nanoHUB

Some statistics:
PUNCH: ~ 2500 users in 35 countries
>7M hits / almost 400,000 simulations

nanoHUB: 74 users in 22 countries

>2000 simulations
>150 source downloads
 The Network for Purdue University

Computational Nanotechnology
Mission To address key challenges in nanotechnology by:

1) supporting interdisciplinary research teams focused on

three themes that begin at the molecular level and end at
the system level.
- nanoelectronics
- nanoelectro-mechanics
- nano/bio

2) operate an infrastructure that supports these teams and

the field of nanotechnology (computational and
experimental) more generally.
 The Network for Purdue University

Computational Nanotechnology
important problems that develop
infrastructure and curriculum

Theme projects

Supports
multi-scale Guide
Supporting infrastructure infrastructure
multi-disciplinary
and leadership development
research

visualization open source

workshops
software
conferences
nanoHUB Partners in visitors
high- computer science students
education performance
computing
 The Network for Purdue University

Computational Nanotechnology
Purdue University:
Computing Research Institute
Information Technology at Purdue
The Computational Electronics Group

Partners:
University of Illinois, Northwestern University
Stanford, Florida
NASA Ames and Jet Propulsion Lab

Funding:
National Science Foundation, ARO DURINT,
Indiana 21st Century Fund, Purdue University
 Purdue University

Conclusions

• Computational nanotechnology can plan a key role

in realizing the promise of nanotechnology

• Rapid progress is occurring (real challenges exist)

• A Network for Computational Nanotechnology is

being established to support computation and the broader
nanotechnology community of researchers, educators,
experimentalists, theorists, and students.