Density

Functional
theory
 CONTENT
1 Introduction S
2 timetable of DFT calculations

3 DFT’s popularity

4 Hohenberg-Kohn theorem

5 Kohn-Sham formulation

6 many body Schrödinger equation

Introduction
1.Introduction

Modern computational modeling of materials from first principles is based on a variety

of theoretical and computational techniques.

The common denominator of these techniques is that they are based on or related to
what is known as density functional theory abbreviated as "DFT“ . At present, we
only predict that from a practical point of view, DFT is a very efficient
technique for studying molecules, nanostructures, solids, surfaces and interfaces,
directly solving near copies. correctness of the Schrodinger equation.
Timetable
 1964
Hohenberg–Kohn
theorem and Kohn–Sham
formulation Hohenberg
1972 1980
1984
and Kohn (1964), Kohn Relativistic
and Sham (1965) extension of density Local density approximation
for the exchange and

1985
functional theory
correlation energy Ceperley
and Alder (1980), Time-dependent
Perdew and Zunger (1981) density functional
theory Runge and
Gross First-principles
molecular dynamics
Car and Parrinello
 1986 1988
Quasiparticle
corrections for insulators
Hybertsen and Louie Towards quantum chemistry
accuracy in the exchange 1991
and correlation energy Lee,
Yang
and Parr (1988),
Becke (1993)
Hubbard-corrected
density functional
theory Anisimov,
1996
Zaanen and Andersen The generalized gradient
approximation to density
functional theory Perdew et
al. (1992), Perdew, Burke
and Ernzerhof (1996)
DFT Impact

Obviously, it would be hard for anyone new to the field to believe that gas
electronics and materials science could have anything in common.
However, found that an understanding of the electron-gas properties was key
to the development of reliable models of ab Initio materials.
To appreciate the importance of DFT in modeling materials, it is useful for
to examine some standard measures of scientific impact.
 DFT Impact

The trends in Figure are helpful in

visualizing the size of the
community working in the field,
and provide a rough measure of
the impact of some of the pioner
contributions.
 DFT’s
popularity
 3. DFT’s popularity

Transferability :
The transferability of DFT allows us to save considerable effort compared to methods which require a new
model for each new material considered

Simplicity :
equations establish a most natural link between elementary quantum mechanics (e.g. the Schr¨odinger
equation for the hydrogen atom) and materials science.

Reliability :
material properties are predictable, in some cases even before the experiment itself
3. DFT’s popularity

Software sharing
The popularity of DFT was greatly enhanced with the introduction of standardized software,
online platforms, and also the adoption of the open-source software model.

Reasonable starting point :

The reason why DFT stands the test of time is that, even though it fails in describing certain
properties, it still represents a reasonable starting point for more sophisticated answer .
Hohenberg-Kohn
theorem
4. Hohenberg-Kohn theorem

The total energy of a many-electron system is a functional of the electron density,

known as the Hohenberg-Kohn theorem

The proof of this theorem is complete and simple :

In the ground state, the electron density In any quantum state, the external

01 only determines the external potential

energy of the nucleus, Vn: n → Vn 02 potential, Vn, determines the
wavefunction for only a few electrons:
Vn → Ψ.

In any quantum state, the total energy, E, is a

03 function of the wave function for many bodies :

Ψ → E.
Kohn-Sham
5. Kohn-Sham

The idea of ​Kohn and Sham (1965) is to divide these implicit terms into the
kinetic and Coulomb energies of the independent electrons plus an additional
term explaining the
difference. :
Many body Schrödinger
equation
6. many body Schrödinger equation

The starting point for understanding the properties of materials at the atomic
scale is
to realize that they are just complex collections of electrons and nuclei. For this
purpose, it is helpful to memorize the following symbolic equation:
6. many body Schrödinger equation

The potential energy electron-electron repulsion :

The potential energy nucleus-nucleus repulsion :

The potential energy electron-nucleus attraction :

The kinetic energy, electron and nuclei :

6. many body Schrödinger equation

The time-independent Schrodinger equation takes the following symbolic form:

( kinetic energy + potential energy ) ψ = E ψ

With :
 6. many body Schrödinger equation

To develop a practical and useful theory of materials, we must accurately describe systems with
many electrons and many nuclei. To do this, we need
slightly modified our starting point which is this equation:

Describing the total wave function In the case of N electrons with coordinates r1, r2, · · · , rN
and M nuclei with coordinates R1, R2, · · · , RM we have:
6. many body Schrödinger equation

where the eigenvalue, Etot, now represents the total energy of the system in the
quantum state as determined by the polymechanical wavefunction Ψ.