WS 2013 SS 2013
WS 2012
WS 2011 SS 2012
Department of Chemistry
open physics
KVL / Klausuren / MAP 1st HS: 15.10  2nd HS: 10.12  sem.br.: 16.02  begin SS: 06.04

4020125176 Modern methods of electronic-structure calculation  VVZ 

VL
Thu 9-11
weekly NEW 14 1'10 (16) Georg Heimel
UE
Thu 13-15
weekly NEW 15 1'427 (24) Georg Heimel
Aims
This Lecture conveys the foundation and the practical application of computational electronic-structure calculation for molecules and solids. Particular emphasis will be put on the step from theoretical, quantum-mechanical concepts to their implementation in modern software packages as well as on a critical discussion of their reliability and limitations. The aim of the lecture is, on one hand, to present the challenges in modern materials science and, on the other hand, to enable students to independently address scientific problems through computer-based modeling.
Requirements
- Advanced Quantum Theory
- Solid-state Physics
- Prior or parallel attendance of „Introduction to solid-state theory“ is beneficial (but not mandatory).
Structure / topics / contents
- Review of basic Hartree-Fock and density-functional theory
- Introduction of basis functions
- Atomic forces, geometry optimization, and vibrations
- Optical properties
- Introduction of pseudopotentials
- Periodic systems and bandstructure
- Outlook on correlated systems
Assigned modules
P23.2.2 P23.2
Amount, credit points; Exam / major course assessment
4 SWS, 5 SP/ECTS (Arbeitsanteil im Modul für diese Lehrveranstaltung, nicht verbindlich)
oral exam and practical computer exercise
Other
This course can optionally be taken as part of the "Wahlpflicht"-module.
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