Universität Wien

270228 UE Computerübung zu Simulation Chemischer Dynamik (2023W)

2.00 ECTS (2.00 SWS), SPL 27 - Chemie
Prüfungsimmanente Lehrveranstaltung
Moodle

An/Abmeldung

Hinweis: Ihr Anmeldezeitpunkt innerhalb der Frist hat keine Auswirkungen auf die Platzvergabe (kein "first come, first served").

Details

max. 15 Teilnehmer*innen
Sprache: Deutsch

Lehrende

Termine

First meeting:
Monday, 2.10.2022, 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

Ziele, Inhalte und Methode der Lehrveranstaltung

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.

Art der Leistungskontrolle und erlaubte Hilfsmittel

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

Mindestanforderungen und Beurteilungsmaßstab

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")

Prüfungsstoff

Literatur

Zuordnung im Vorlesungsverzeichnis

CH-TPA-04, TC-2

Letzte Änderung: Fr 15.09.2023 15:48