ELECTRONIC STRUCTURE THEORY

CLASS NOTES

WRITTEN BY: RAJASEKARAKUMAR VADAPOO

COURSE GIVEN BY: PROF. JULIAN VELEV

DURATION: SPRING 2009

DEPARTMENT OF PHYSICS,

UNIVERSITY OF PUERTO RICO, RIO PIEDRAS CAMPUS,

SAN JUAN, PR-00931, USA.

BOOKS REFERED:

For more info: http://nanophysics.wordpress.com/

(PS: Please aware that class notes would contain unintentional mistakes)
FISI 8994 – Special Topics in Solid State Physics: Electronic
Structure of Molecules and Solids
Course objective: To convey the basic concepts of electronic structure of molecules
and solids to graduate students with little or no background in these subjects.

Brief course description: Electronic structure methods in condensed matter physics

and theoretical chemistry provide important insights into the properties of matter. This
course will describe the main theoretical approaches and computational techniques,
from the simplest approximations to the most sophisticated methods. It will start with a
description of the various theoretical approaches to calculating the electronic structure
of solids and molecules, including density-functional theory and chemical methods
based on Hartree-Fock theory. The basic approximations will be discussed, and an
overview of recent advances and alternative approaches in DFT will be given. The
second part will discusse the different practical methods used to solve the electronic
structure problem computationally, for both DFT and Hartree-Fock approaches.

Prerequisite: Quantum mechanics, solid state physics.

Text: Jorge Kohanoff, Electronic Structure Calculations for Solids and Molecules,
Cambridge (2006), ISBN 0521815916; Richard Martin, Electronic Structure: Basic
Theory and Practical Methods (2008) ISBN 0521534402.

Tentative Course Outline:

Week 1-2: Structure of matter: Born-Oppenheimer approximation. Electron correlations.

Week 3-8: Electronic structure: Hartree-Fock approximation. Density functional theory.
Exchange and correlation. Local density and other approximations.
Week 8-13: Computational methods: Kohn-Sham and Hartree-Fock equations.
Pseudopotentials. Basis sets. Approximations and computational schemes.
Week 14-15: Simplified methods: Semiclassical and hybrid approaches.