To understand and predict the properties of materials, one needs a theory that can accurately describe the electronic structure of materials. Density functional theory (DFT) is the most widely used method for this purpose. This course aims to discuss fundamentals and applications of DFT.

Inhalt:

Introduction
The many-body problem
Thomas-Fermi-Dirac model
Density Functional Theory (DFT) I
Density Functional Theory (DFT) II
Exchange and correlation in DFT I
Exchange and correlation in DFT II
Choice of basis set (plane waves vs. atomic orbital)
The pseudopotential approximation
Geometry optimization
DFT-based thermodynamics
DFT-based molecular dynamics
DFT applications and performance
Quantum mechanical (DFT) description of bulk, surfaces, and nanostructures I
Quantum mechanical (DFT) description of bulk, surfaces, and nanostructures II
close