4020135107 Computational methods of electronic structure theory
Digital- & Präsenz-basierter Kurs
- classroom language
- DE
- 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