The course has been cancelled and will not take place.

This is the webpage for the seminar Numerical Methods for Electronic Structure Calculations.

Topic

Electronic structure calculations form the basis of material science, quantum chemistry, and molecular dynamics. Due to the high dimension of the underlying equations together with strict requirement on the accuracy of the solution, electronic structure calculations pose a unique challenge to mathematical analysis and numerical methods. In this seminar we will discuss fundamental models for the description of electrons and how they can be solved numerically. Topics include the discretization of Schrödinger's equation and the Kohn-Sham equations, the iterative solution of resulting linear and nonlinear eigenvalue problems, and the application of the methods to atoms, small molecules, and crystals. No prior knowledge of physics is necessary to attend this seminar.

How to participate in the seminar

Please sign up for the seminar on this Whiteboard page. The course takes place in a hybrid format. Please contact me (felix.henneke@fu-berlin.de) if you want to take part online.

To participate in the seminar you will have to prepare a presentation on a topic related to numerical methods for electronic structure calculations.

The first session (22.10.2021) will be used to assign topics and dates to the participants.

Before the first session, please think about a potential direction of your contribution. E.g.
- theoretical background of electronic structure theory
- theoretical analysis of some method
- physically motivated derivation of a method
- practical implementation and tests of a method

Then it will be easier to assign appropriate topics.

Time table

Will follow after the first session.

Literature

General introduction to electronic structure theory:
L. Lin and J. Lu, A mathematical introduction to electronic structure theory, SIAM, 2019