NATIONAL INSTITUTE OF TECHNOLOGY KARNATAKA, SURATHKAL

Department of Physics

Course Plan and Evaluation Plan

M.Sc. Physics (Elective) – PH860

1. Course Code : PH-869

2. Course Title: Computational Materials Science.
3. L-T-P : (3-0-0) 3
4. Credits : 3
5. Prerequisites: Basic quantum mechanics, Information about crystal structure and energy
bands theory.
6. Course Instructors : Dr. Kartick Tarafder
7. Teaching Department: Physics
8. Objective of the Course:
To expose the students to:
a. The basics of Density functional theory method for electronic structure calculation.
b. Application of this theory on simple metallic and semiconducting systems and
investigate their properties.

9. Skill Development of the student expected from the course:

(a) Capability to analyses simple materials properties through electronic band structure
calculations.
(b) Gain the analytical skill to perform research in theoretical condensed matter physics
and materials science.
(c) Gain computational skill of using first principles codes to perform theoretical physics
research.
Text Books:
1. Robert G. Parr and Weitao Yang, “Density Functional Theory of Atoms and Molecules”, (Oxford
University Press, 1994).
2. Reiner Dreizler and E. K. U. Gross, “Density Functional Theory” (Springer 1990)
3. John P. Perdew and Stefan Kurth: “Density Functionals for Non-Relativistic Coulomb Systems”,
in “A Primer in Density Functional Theory” Ed. C. Fiolhas, F. Nogueira, and M. Marques (Springer
Lectures Notes in Physics, v.620, 2003).
4. Wolfram Koch, Max C. Holthausen, “A Chemist’s Guide to Density Functional Theory” Wiley-
VCH Verlag GmbH (second edition 2001 )
5. Rechard M Martin, Electronic Structure: Basic Theory and Practical Methods, Cambridge
University Press 2004

Important journal articles in this area (will be provided during the lecture.)
Course Coverage

Mathematical preliminaries: Matrix and vector algebra, vector space, basis, operator, matrix
representation of an operator, function space, bra-ket notation of vector, dual vector and dual space,
functional, properties of functional.
Quantum mechanical solution hydrogen atom; One and two-body operators and their expectation
values; Variational principle, Hellman-Feynman principle, Virial theorem. Introduction of many
body problem, interacting and non-interacting wave-functions for N number of electrons, probability
densities, Overview of electronic structure methods; Hartree-Fock theory and Correlation, The
Uniform Electron Gas Hohenberg-Kohn Theorem, and density functional theory; Kohn-Sham
Scheme. Exchange and Correlation Energy, Adiabatic Connection, Local Density Approximation,
Gradient Expansion and Generalized Gradient Approximations, Hybrids Functionals, their
performance and Challenges, Hands on applications of DFT using open source DFT code in metallic
alloys, organic semiconductors, semiconductor nano-particles etc.

Evaluation Scheme:

Component Weightage ( %)

Mini Projects & Seminars 40%

Mid-Sem Examination 20%

End-Sem Examination 40%

Total 100%