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.

internship report

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

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