Universität Wien

270228 UE Computerübung zu Simulation Chemischer Dynamik (2024W)

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:
Friday 04/10/2024, 10:00-12:00
Location: PC-Pool of the Institute of Theoretical Chemistry, Währinger Straße 17, room 203/204.

Information

Ziele, Inhalte und Methode der Lehrveranstaltung

The lectures will be held in English.

Location: PC-Pool of the Institute of Theoretical Chemistry, Währinger Straße 17, room 203/204.
Time: 10:00h - 12:00h

Aim:
Learn how to describe the time evolution of molecular processes using computational methods. This course covers fundamental physical equations, methods for solving them, and explores how simulations connect theoretical concepts with practical chemistry.

Content:
04/Oct - Introduction, Time-Dependent Schrödinger Equation (TDSE)
11/Oct - Wavepackets, Wavefunction Representations, and Free Particle
18/Oct - Gaussian Wavepackets, Ehrenfest Theorem
25/Oct - Time Evolution, Propagation
01/Nov - NO LECTURE
08/Nov - TDSE for Molecules: Born-Huang Expansion, Exact Factorization, and Born-Oppenheimer Approximation
15/Nov - Born-Oppenheimer Approximation
22/Nov - Photophysics and Photochemistry
29/Nov - Spectra
06/Dec - Nonadiabatic Molecular Dynamics
13/Dec - Mixed Quantum-Classical Dynamics: Ehrenfest Dynamics and Surface Hopping Dynamics
20/Dec - NO LECTURE
27/Dec - NO LECTURE
03/Jan - NO LECTURE
10/Jan - Continuation of Mixed Quantum-Classical Dynamics and Classical Dynamics
17/Jan - Continuation of Classical Dynamics
24/Jan - Overview and Q&A
31/Jan - EXAM

Methods:
Computer exercices

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

Letzte Änderung: Di 24.09.2024 14:46