4020175087 Electronic structure theory for atoms and molecules
Digital- & Präsenz-basierter Kurs
- classroom language
- DE
- aims
- The students obtain an overview over the modern
approaches used for the calculation of the structure
and the properties of atoms and molecules. The theory is supplemented by concrete applications of
electronic-structure codes (using the computer).
- structure / topics / contents
- Refreshing the basics of many-electron theory.
Theoretical concepts for treating many-electron
systems:
- semi-empirical approaches
- Hartree Fock
- density-functional theory
- configuration interaction
- self-consistent multiconfiguration interaction
- coupled-cluster approach
Basis-set approach and integral calculation.
Born-Oppenheimer approximation.
Symmetry:
- group-theoretical fundamentals
- character tables and irreducible representations
- application of symmetry in
+ electroni-structure calculations
+ spectroscopy.
Calculation of atomic and molecular properties and
spectra.
Time-dependent processes: quantum dynamics.
- assigned modules
-
P25.4.b
P35.1
P35.3
- amount, credit points; Exam / major course assessment
- 4 SWS, 6 SP/ECTS (Arbeitsanteil im Modul für diese Lehrveranstaltung, nicht verbindlich)
Successful work-out of at least 50% of the exercises
and successful final oral exam.
- contact
- Prof. Dr. Alejandro Saenz, Newtonstr. 15, Raum 3'312, Tel.: 4902.
- quod vide:
- http://www.physik.hu-berlin.de/de/amo/teaching/ElektrStrukt_WS17