Theoretical Methods for Condensed Matter

Modul MCh WP 12

Lecturers: Stefan Grimme, Barbara Kirchner, Thomas Bredow, Luke Wylie
Downloads
- Presentation of Modul MCh WP12
- Link to the eCampus Course (Online from mid-July to the end of March)

Registration
- Until 30.09. via Email: bredow@thch.uni-bonn.de
- Requirements: passed Module MCh 1.4
- First meeting on Monday October 10 at 16:00
- Max. no. of participants: 20
Examination
- Prerequisite:
  passed practical part (protocols until February 1)
- Oral examination (100 %)
  Mid February / Mid March
Lectures from 11/10–14/12/2023, 3 parts
- Wednesday 12:15 – 13:45
- Thursday 10:15 – 11:45
Practical course: 3 parts within 11/10/2023 and 23/12/2022
- CIP pools of MCTC (2.008 and 3.007), Beringstr.4
- Most probably in presence (external access (ssh) possible)
- Flexible supervision by group members
Computer experiments:
- Part 1 (Prof. Kirchner/ Dr. Wylie):
  - Continuum models
  - Explicit solvation
  - Effect of force-field parameters on the simulation
  - Reactions in solvent
- Part 2 (Prof. Grimme):
  - SAPT calculations for small systems
  - Supermolecular calculations with correlated methods
    (MP2, CCSD(T))
  - DFT-D3- and DFT-NL calculations of molecules in solution
  - Calculation of molecular crystals
- Part 3 (Prof. Bredow):
  - Structure optimization of simple solids
  - Calculation of phase stabilities
  - Calculation of surface energies
  - Adsorption of small molecules