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270228 UE Computer Training of Simulation of Chemical Dynamics (2024W)

Continuous assessment of course work

Moodle

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 Su 01.09.2024 08:00 to Mo 23.09.2024 23:59
Deregistration possible until Mo 23.09.2024 23:59

Details

max. 15 participants

Language: German

Lecturers

Eduarda Sangiogo Gil

Classes

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

Aims, contents and method of the course

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

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")

Examination topics

Reading list

Association in the course directory

CH-TPA-04

Last modified: Tu 24.09.2024 14:46