Introduction to Computational Materials Science

Theoretical foundations of the following approaches: Hartree-Fock; electron correlation and post-Hartree-Fock methods; Density Functional Theory; Basis sets (Gaussian and plane-wave); Calculations with periodic boundary conditions

Understanding the theoretical foundations of the state-of-the-art computational methods used in materials chemistry and mineralogy; being able to judge the reliability of a given computational protocol when describing and experiment, e.g. when reading literature

Combined module exam. The oral exam will count for 70% of the module mark.

mündliche Prüfung

Cramer: Essentials of Computational Chemistry
Szabo/Ostlund: Modern Quantum Chemistry
Parr/Yang: Density Functional Theory of Atoms and Molecules
Martin: Electronic Structure: Basic Theory and Practical Methods

1st SWS:
2nd SWS:
3rd SWS:
4th SWS:
5th SWS:
6th SWS:
7th SWS:
8th SWS:
9th SWS:
10th SWS:
11th SWS:
12th SWS:
13th SWS:
14th SWS: