SS 2020 WS 2019
SS 2019
SS 2018 WS 2018
Department of Chemistry
open physics
KVL / Klausuren / MAP 1st HS: 08.04  2nd HS: 27.05  sem.br.: 15.07  begin WS: 14.10

2020190091 Computational Chemistry  VVZ 

VL
Tue 11-13
weekly nV or digital (0) Joachim Sauer, Joachim Paier, Marcin Rybicki
SE
Thu 11-13
weekly NEW 14 1'10 (16) Joachim Sauer, Joachim Paier, Marcin Rybicki

Digital- & Präsenz-basierter Kurs

Structure / topics / contents
Application of modern quantum chemical methods to large chemical systems - molecules, clusters, solids, surfaces (Room: 3'319 of the chemistry institute's building)

1. Practical aspects of electron correlation methods 1 VL (MR)
2. Practical aspects of multi-reference calculations 1VL (LG)
3. Practical aspects of DFT (Functionals and Basis Sets) 1 VL (MR)
4. Beyond one-determinantal wavefunctions (broken-symmetry) 1 VL (JP)
5. Statistical Thermodynamics and Transition State Theory 1 VL (MR)
6. Introduction – Periodic boundary conditions (“Chemists view on band structure”) 1 VL (JS)
7. Solving the Kohn-Sham-Equations with periodic boundary conditions (plane waves, pseudopotentials), 3 VL (JP)
8. Intermolecular interactions including dispersion 2 VL (JS)
9. Molecular Vibrations including Anharmonicities 1 or 2? VL (JS)
10. Molecular Properties as energy derivatives
1 or 2 VL
11. Hybrid QM:QM and QM:MM methods 1 VL (JS or MR)
12. (Optional) Solventeffects
Assigned modules
WP1
Amount, credit points; Exam / major course assessment
4 SWS, 5 SP/ECTS (Arbeitsanteil im Modul für diese Lehrveranstaltung, nicht verbindlich)
Mündliche Prüfung
Other
Lecture and Seminar take place n room 3'319 in the chemistry institute's building.
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