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Density Functional Theory (DFT) and The Concepts of The Augmented-Plane-Wave Plus Local Orbitals (APW+lo)

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70 views2 pages

Density Functional Theory (DFT) and The Concepts of The Augmented-Plane-Wave Plus Local Orbitals (APW+lo)

Uploaded by

someshmaurya567
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© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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Name:- Shreeram Arumugam Chettiar

Place of the internship:- Ramniranjan Jhunjhunwala College, Ghatkopar

Description of the work carried out:-


The work carried out is the research project work. The project work is “Finding and
Synthesizing a new material for the electrode of the supercapacitor and then finding its
properties like electronic properties using software Wien2k”. I carried on the work by studying
Density Functional Theory (DFT) which involves the solving of Many Body Hamiltonian using electron
Density.

I began my work by doing a literature review, in which I started reading the book “Density Functional
Theory and the family of (L)APW methods: A step by step introduction” by Stephen Cottenier.
By reading this I understood the problem involved in solving the Many body Hamiltonian.In which we
simplify the problem at the cost of accuracy i.e we take the Born-Oppenheimer Approximations which
Reduces the nuclei terms in Hamiltonian.Further, we describe the system in terms of Density instead of
individual electrons which reduces the Degree of freedom of the problem.

Two fundamental theorems of DFT were given by Hohenberg & Kohn. These theorems explain how the
Ground state functional is related to the Wavefunction of the system. Which tells us that the ground
state density has enough information just as wavefunction i.e ground state density can be used to
evaluate the observables of the system.
Further, we solve the Kohn-Sham Equations to obtain the Ground state energy. The Kohn-Sham
Hamiltonian includes two parts:-
(1) Eknown (2) Exchange Correlation Function (Exc)

We can calculate the Eknown term accurately but the Exc term is the one which involves Quantum
Mechanical interactions. There are several ways through which we can approximate Exc out of which
two of the most general methods are
(1) Local Density Approximation(LDA) (2) Generalized Gradient Approximation(GGA)

Once we approximate the Exc term, we can construct the Kohn-Sham Hamiltonian.
Next we need to find the basis function using the Linear Combination of which we can find the
Wavefunction of the system.
There are many different ways through which we approximate the basis set like
(1) Plane Waves (PW)
(2) Augmented Plane Waves (APW)
(3) Linearized Augmented Plane Waves (LAPW)
(4) LAPW+local orbital (LAPW+LO)
(5) APW+lo

APW+lo is the method used by WIEN2K software to determine the various properties of material.
To understand the concept more thoroughly I watched the workshop on Density functional theory
(DFT) and the concepts of the augmented-plane-wave plus local orbitals (APW+lo)
method which has been uploaded in the WIEN2K official site.In the workshop the speaker Karlheinz
SCHWARZ has explained in detail about the theory, on the basis of which the WIEN2K software has
been developed.There are several different videos which I saw in Youtube which filled in the gaps
between the concepts.

Learning outcome:-
During the Literature review of the topic, I understood the problems which are involved with the many
body problem. To solve this problem we used Density functional theory which is not the most accurate
method mathematically due to several approximations we consider while solving the problem.But, this
approximation reduces the computational time and gives fairly accurate results through which we have
a enough accuracy to carry out our work. Also, the framework used in DFT calculations is very unique
as compared to the previous Quantum Mechanical calculations which we have done for atoms like
Hydrogen, Helium etc.

Sign

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