270228 UE Computer Training of Simulation of Chemical Dynamics (2022W)
Continuous assessment of course work
Labels
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).
- Registration is open from Sa 10.09.2022 08:00 to We 28.09.2022 23:59
- Deregistration possible until We 28.09.2022 23:59
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.
Information
Aims, contents and method of the course
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")
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
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 pressureMethods:
In-presence computer exercises.
The classes will be organized primarily through Moodle.
The visit of the accompanying course 270228-1 UE is recommended.