270056 VO+UE Simulation of Chemical Dynamics (2021W)
Continuous assessment of course work
Labels
ON-SITE
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 We 01.09.2021 08:00 to Su 26.09.2021 23:59
- Deregistration possible until Su 26.09.2021 23:59
Details
max. 25 participants
Language: German, English
Lecturers
Classes
First meeting:
Thursday, 7.10.2021, 13:00-16:00
PC Pool of the Institute of Theoretical Chemistry, Währinger Straße 17, room 203/204.
Please note the 3G requirements.
The first meeting will be held on Zoom if too many students are registered for the course.
Information
Aims, contents and method of the course
Assessment and permitted materials
The final grade will be composed of one written exam (40%), three exercise protocols (15% each), and class participation (15%).
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
TC-2
Last modified: We 15.09.2021 09:09
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 or virtual lectures and computer exercises.
The classes will be organized primarily through Moodle.