On completion of the course, the student should be able to
account for the fundamental background of Density Functional Theory (DFT).
explain how electron correlation is defined and how it is approximated within DFT and compare these approximations to other correlated methods.
explain the Hohenberg-Kohn theorems and their application.
account for the Kohn-Sham equations and density functionals, such as Slater’s X-alpha and the Local Density Approximation (LDA).
illustrate the difference between more modern functionals such as the PBE and B3LYP functionals and earlier functionals, such as the LDA functional.
identify the areas within computational physics where DFT generally performs well and also areas where the theory fails in predicting properties of bulk materials or molecules.
to be able to determine, from a physical context, weather or not the properties of a certain material can be studied by means of DFT or any other correlated method, and if so, select the method which is the more suitable.
Electron correlation, the Perdew-Burke-Ernzerhof functional (PBE), local density approximation (LDA), hybrid functionals (such as B3LYP), Kohn-Sham equations, Hohenberg-Kohn's Theorem, adiabatic connection, exchange correlation hole, exchange interaction, self interaction, functional derivative, Janak's theorem, transition state theory, finite temperature (Mermin) functionals, N-representability and V-representability.
week 06, 2013
Holthausen, Max C.
A chemist's guide to density functional theory