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Presentation on Introduction to Density Functional Theory

The document provides an overview of Density Functional Theory (DFT), a computational method used to investigate the electronic structure and ground state properties of many-body systems. It covers key concepts such as the Schrodinger equation, Born-Oppenheimer approximation, HK theorems, and the Kohn-Sham equation, along with their implications in computational complexity. The content is aimed at understanding the theoretical foundations and applications of DFT in physics.

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Vikas Gowda
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25 views13 pages

Presentation on Introduction to Density Functional Theory

The document provides an overview of Density Functional Theory (DFT), a computational method used to investigate the electronic structure and ground state properties of many-body systems. It covers key concepts such as the Schrodinger equation, Born-Oppenheimer approximation, HK theorems, and the Kohn-Sham equation, along with their implications in computational complexity. The content is aimed at understanding the theoretical foundations and applications of DFT in physics.

Uploaded by

Vikas Gowda
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as PPTX, PDF, TXT or read online on Scribd
You are on page 1/ 13

DFT

D e n s i t y Fu n c t i o n a l
T h e o r y

Vikas Gowda
Content
• Overview

• Schrodinger equation

• Born-Oppenheimer approximation

• Density Functional

• HK theorem

• Energy density functional

• Hartree product

• Kohn – Sham equation


DFT 2
• Computational complexity
Overview
What is DFT?

a computational quantum mechanical modelling method used to investigate the


electronic structure (nuclear structure) and ground state properties of many body
systems like atoms, molecules and the condensed phases.

What's the use? Why we need it? How to use it?

DFT 3
Schrodinger equation
Time dependent equation:

Time independent
equation:

Hamiltonian:

DFT 4
Schrodinger equation
(cont.,)
Hamiltonian for a system electrons and protons:

Where i,j run over the number electrons and k,l run over the
number the of nucleons

DFT 5
Born-Oppenheimer approximation
it is the assumption that the wave functions of atomic nuclei and electrons in a
molecule can be treated separately, based on the fact that the nuclei are much
heavier than the electrons
• separate the electron wave function and nuclear function

• Kinetic energy of the nuclei is taken zero in the Hamiltonian

• The potential energy due to inter nuclear interaction is a constant

• Constructing the potential energy surface by solving for the electronic wave
function at different positions of the nuclei

• The nuclear kinetic energy is reintroduced and the nuclear wave function is
obtained by solving the nuclear wave equation

DFT 6
Density Functional
The density function:

The expectation value of Q:

DFT 7
H-K theorems

Theorem 1: The external potential (and hence the total energy), is a unique
functional of the electron density.

Theorem 2: The Hamiltonian reaches its absolute minimum, i.e., the ground
state, when the charge density is that of the ground state.

DFT 8
Energy Density functional
The total energy of the system becomes,

DFT 9
Hatree Product
The complete wave function can be written as the product of wave functions of individual electrons and
this will approximately give the same results,

DFT 10
Kohn- Sham equation

DFT 11
Computational complexity
Here we have reduced the problem of solving a differential equation of many
variables to an equation of only 3 spatial coordinates.

Benzene molecule consists of 12 nuclei and 42


electrons. Each constituent particle is described by
3 coordinates. So in total 164 variables will be
present in the regular Schrodinger equation.

DFT 12
Thank you
Vikas Gowda​
1st MSc Physics
Dept of Physics, JSS college of arts,
commerce and Science Ooty rd.

DFT 13

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