Faculty of Mathematics and Natural Sciences Department of Physics auf deutsch


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winter sem. 2017
Last update: 19.11.19 11:04:51



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WS 2018 SS 2018
WS 2017
WS 2016 SS 2017
Department of Physics
open chemistry
KVL / Klausuren / MAP 1st HS: 16.10  2nd HS: 11.12  sem.br.: 19.02  begin SS: 16.04

4020175087 Electronic structure theory for atoms and molecules  VVZ 

VL
Thu 15-16
weekly NEW 14 1'02 (60) Alejandro Saenz
Fri 9-11
weekly NEW 15 2'101 (24)
UE
Thu 16-17
weekly NEW 14 1'02 (60) Alejandro Saenz

Digitaler Kurs

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
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