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Computational Materials Science

General Information

Semester: Summer semester

Study program: Master of Science Materials Chemistry and Mineralogy (Electoral, 6 CP)

Content

  1. Basics

  2. The Hartree-Fock procedure

  3. Density Functional Theory

  4. Basis sets for single molecule and periodic calculations

  5. Geometry optimization techniques

  6. Bloch's theorem, reciprocal space, k-points, density of states

  7. Plane waves and the Brillouin zone

  8. Thermochemistry

  9. Stability of crystal phases

 

The content of the lecture will be treated in a practical course during the second half of the semester.

This module is offered in collaboration with Dr. Wilke Dononelli from the HMI group.