Universität Wien

270086 VO Simulation of Chemical Dynamics (2022W)

4.00 ECTS (2.00 SWS), SPL 27 - Chemie
Moodle

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Details

Language: German

Examination dates

Lecturers

Classes (iCal) - next class is marked with N

First meeting:
Monday, 10.10.2022, 13:00-14:45
Room: Seminar Room 3, 1. Stock, Boltzmanngasse 1

Time, date, and location of subsequent meetings will be discussed in the first meeting.

  • Monday 03.10. 13:00 - 15:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
  • Monday 10.10. 13:00 - 15:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
  • Monday 17.10. 13:00 - 15:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
  • Monday 24.10. 13:00 - 15:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
  • Monday 31.10. 13:00 - 15:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
  • Monday 07.11. 13:00 - 15:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
  • Monday 14.11. 13:00 - 15:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
  • Monday 21.11. 13:00 - 15:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
  • Monday 28.11. 13:00 - 15:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
  • Monday 05.12. 13:00 - 15:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
  • Monday 12.12. 13:00 - 15:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
  • Monday 09.01. 13:00 - 15:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
  • Monday 16.01. 13:00 - 15:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
  • Monday 23.01. 13:00 - 15:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
  • Monday 30.01. 13:00 - 15:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1

Information

Aims, contents and method of the course

Aim:
Learn how to describe chemical reactions and other molecular processes with computational methods. This includes understanding the underlying physical equations, how to solve them numerically, and how the simulations can be connected to chemistry.

Content:
0. Introduction to chemical dynamics
1. The Schrödinger equation and wave packets
- Time-dependent and time-independent Schrödinger equation
- Hamiltonian operator
- Wave functions
2. Description of wave functions, special wave packets, and time evolution
- How can we represent wave functions?
- Solving the Schrödinger equation for simple cases
- Connection classical and quantum mechanics
- How to evolve wave functions in time numerically
3. The Schrödinger equation for molecules
- Born-Oppenheimer approximation
- Potential energy surfaces
- Excited states and nonadiabatic dynamics
4. Photophysics and photochemistry
- What can happen after a molecule absorbs light?
- Mathematical description of light
5. Dynamics in high-dimensional systems
- Exponential computer cost of quantum mechanics
- Classical molecular dynamics
- Methods for nonadiabatic dynamics
6. Classical molecular dynamics with molecular mechanics force fields
- Statistical description of thermal reactions
- Force fields
- Simulations in solution including temperature and pressure

Methods:
In-presence lectures.
The classes will be organized primarily through Moodle.
The visit of the accompanying course 270228-1 UE is recommended.

Assessment and permitted materials

Written exam at the end of the course.

Minimum requirements and assessment criteria

100-87.5 Grade 1 "Sehr gut" ("excellent")
87.0-75.0 Grade 2 "Gut" ("good")
74.5-62.5 Grade 3 "Befriedigend" ("satisfactory")
62.0-50.0 Grade 4 "Genügend" ("sufficient")
49.5-0.0 Grade 5 "Nicht genügend" ("failed")

Examination topics

Reading list

Association in the course directory

CH-TPA-04, TC-2

Last modified: Mo 03.07.2023 09:47