270086 VO Simulation of Chemical Dynamics (2023W)
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).
Details
Language: German
Examination dates
Lecturers
Classes (iCal) - next class is marked with N
Monday
02.10.
12:45 - 14:45
Seminarraum 1 Analytische Chemie 2.OG Boltzmanngasse 1
Monday
09.10.
12:45 - 14:45
Seminarraum 1 Analytische Chemie 2.OG Boltzmanngasse 1
Monday
16.10.
12:45 - 14:45
Seminarraum 1 Analytische Chemie 2.OG Boltzmanngasse 1
Monday
23.10.
12:45 - 14:45
Seminarraum 1 Analytische Chemie 2.OG Boltzmanngasse 1
Monday
30.10.
12:45 - 14:45
Seminarraum 1 Analytische Chemie 2.OG Boltzmanngasse 1
Monday
06.11.
12:45 - 14:45
Seminarraum 1 Analytische Chemie 2.OG Boltzmanngasse 1
Monday
13.11.
12:45 - 14:45
Seminarraum 1 Analytische Chemie 2.OG Boltzmanngasse 1
Monday
20.11.
12:45 - 14:45
Seminarraum 1 Analytische Chemie 2.OG Boltzmanngasse 1
Monday
27.11.
12:45 - 14:45
Seminarraum 1 Analytische Chemie 2.OG Boltzmanngasse 1
Monday
04.12.
12:45 - 14:45
Seminarraum 1 Analytische Chemie 2.OG Boltzmanngasse 1
Monday
11.12.
12:45 - 14:45
Seminarraum 1 Analytische Chemie 2.OG Boltzmanngasse 1
Monday
08.01.
12:45 - 14:45
Seminarraum 2 Währinger Straße 38 Dekanat 1. Stock
Monday
15.01.
12:45 - 14:45
Seminarraum 1 Analytische Chemie 2.OG Boltzmanngasse 1
Monday
22.01.
12:45 - 14:45
Seminarraum 1 Analytische Chemie 2.OG Boltzmanngasse 1
Monday
29.01.
12:45 - 14:45
Seminarraum 1 Analytische Chemie 2.OG Boltzmanngasse 1
Information
Aims, contents and method of the course
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")
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: Th 16.05.2024 10:26
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 lectures.
The classes will be organized primarily through Moodle.
The visit of the accompanying course 270228-1 UE is recommended.