Humboldt Universitaet zu Berlin Faculty of Mathematics and Natural Sciences Department of Physics auf deutsch

2020190091 Computational Chemistry       

Präsenzkurs

classroom language

DE

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.