Universität Wien

270228 UE Computer Training of Simulation of Chemical Dynamics (2022W)

2.00 ECTS (2.00 SWS), SPL 27 - Chemie
Continuous assessment of course work

Registration/Deregistration

Note: The time of your registration within the registration period has no effect on the allocation of places (no first come, first served).

Details

max. 15 participants
Language: German

Lecturers

Classes

First meeting:
Monday, 10.10.2022, 15:00-17:00
Room: PC Pool of the Institute of Theoretical Chemistry, Währinger Straße 17, room 203/204.

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


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 computer exercises.
The classes will be organized primarily through Moodle.
The visit of the accompanying course 270228-1 UE is recommended.

Assessment and permitted materials

The final grade will be composed of three exercise protocols (25% each), and class participation (25%).

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: We 21.09.2022 14:27