Practical Aspects of Computational Materials Science

Practical application of the following approaches: Hartree-Fock theory; electron correlation and post-Hartree-Fock methods; Density Functional Theory; Basis sets (Gaussian and plane-waves); calculations with periodic boundary conditions

Being able to devise basic computational protocols to calculate a desired property; making first experiences in the usage of quantum mechanical program packages

Combined module exam: the report will count for 30% of the module mark.

Praktikumsbericht

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 teaching week:
2nd teaching week:
3rd teaching week:
4th teaching week:
5th teaching week:
6th teaching week:
7th teaching week:
8th teaching week:
9th teaching week:
10th teaching week:
11th teaching week:
12th teaching week:
13th teaching week:
14th teaching week: