# Mathematical Aspects of Computational Chemistry (MACC)

In the summer semester 2022 I teach the class *Mathematical Aspects of Computational Chemistry* (MACC)
at the applied and computational mathematics (ACoM) institute at RWTH Aachen University.

## Audience

The class is intended for students in mathematics, computational engineering science (CES), simulation science, chemistry and physics. Naturally everyone who is interested is welcome to join.

## Content

Computational chemistry repeatedly uses mathematical concepts to model, discretise 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 SchrÃ¶dinger equation and the Hartree-Fock model together with a discussion of discretisation 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.

## Schedule and Credits

The course will consist of 2 hours of lectures every week (starting April 4th) and 2 hour of tutorial every second week. The first tutorial class is on April 13th. The preliminary times for lectures and tutorials are given below. Please consider that I might change the lecture and/or tutorial times so that everybody can attend the class. 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.

### Lecture

Mondays, 14:30 - 16:00 (in the ACoM seminar room 1090|328). For a more detailed timetable see RWTH online (Lecture number 11.55311).

### Tutorials

Bi-weekly Tuesdays, 16:30 - 18:00 (in the ACoM seminar room 1090|328). First meeting is Tue 12th April 2022.

### Further info

- DFTK introductory notes
- RWTH online (Lecture number 11.55311)
- RWTH moodle
- Course website on ACoM website