Universität Wien
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270228 UE Computer Training of Simulation of Chemical Dynamics (2025W)

2.00 ECTS (2.00 SWS), SPL 27 - Chemie
Continuous assessment of course work

Details

max. 15 participants
Language: German

Lecturers

    Classes

    Currently no class schedule is known.

    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: Fr 27.06.2025 00:02