WS 2014 SS 2014
WS 2013
WS 2012 SS 2013
Department of Physics
open chemistry
KVL / Klausuren / MAP 1st HS: 14.10  2nd HS: 09.12  sem.br.: 17.02  begin SS: 12.04

4020135107 Computational methods of electronic structure theory  VVZ 

VL
Mon 9-11
weekly NEW 15 1'427 (24) Andris Gulans
UE
Fri 9-11
weekly NEW 15 1'427 (24) Andris Gulans

Digital- & Präsenz-basierter Kurs

Aims
The course gives an insight into the computational aspects of electronic-structure theory and provides a first-hand experience in programming its methods.
Requirements
Quantum Mechanics, reasonable programming skills
Structure / topics / contents
1. Computational complexity
2. Hydrogen atom
3. Hartree-Fock approximation
4. Density-functional theory
5. Linear algebra libraries (BLAS, LAPACK)
6. Matrix diagonalization
7. Iterative approaches to matrix diagonalization
8. Tight-binding
9. Chemical bonding
10. Electronic structure of solids
11. Parallel computing.
Assigned modules
P23.2.2 P23.2
Amount, credit points; Exam / major course assessment
3 SWS, 5 SP/ECTS (Arbeitsanteil im Modul für diese Lehrveranstaltung, nicht verbindlich)
Other
Sprache / Language of the course English
Literature
J. Thijssen. Computational Physics. Cambridge University Press, 2007
W. H. Press, S. A. Teukolsky, W. T. Vetterling, B. P. Flannery. Numerical Recipes (3rd edition). Cambridge University Press, 2007
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