Math. Comput. Chem.

Mathematical Aspects of Computational Chemistry (MACC) SS 2022

Lecturer: Michael Herbst
Assistant: Lambert Theisen

A class for students of Mathematics, CES, Simulation Sience, Chemistry and Physics students as well as everybody interested.


Computational chemistry repeatedly uses mathematical concepts to model, discretize and solve problems in Chemistry. We present some models in theoretical chemistry from a mathematical perspective. Topics include the passage from classical to quantum mechanics, an introduction to the Schrödinger equation and the Hartree-Fock model together with a discussion of discretization strategies, and finally some aspects of Density Functional Theory (DFT). If time permits elements of common numerical schemes for solving DFT as well as their numerical analysis will be presented as well.


The structure of the class will be 2 hours of lectures every week (starting April 4th) and 2 hour of tutorial every second week. First tutorial class is on April 12th.

The preliminary times for lectures and tutorials are given below.
Lecture: Mondays, 14:30 - 16:00 (in the ACoM seminar room 1090|328)
Tutorial: bi-weekly Tuesdays, 16:30 - 18:00 (in the ACoM seminar room 1090|328)

The detailed schedule is presented on RWTH online. Please consider that I might change the lecture and/or tutorial times so that everybody can attend the class. So even if these dates are not suitable for you, please try to make it to the first session or send an email in advance to Dr. Michael Herbst. Please also inscribe to the Moodle course, which I will use for announcement and updates.

There are 5 ECTS points to earn partly with collecting homework points and an oral exam of 30min.

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Last modified:: 2022/04/11 09:38