Density Functional Theory and Electronic Structure (WS2018) - Tutorial

This Fleur tutorial was made for students of the RWTH Aachen university who attended a certain lecture on density functional theory. The students worked on the RWTH compute cluster CLAIX. Some aspects of the tutorial, especially the installation of the program, therefore have to be adapted to the computing environment of other people who want to learn Fleur with this tutorial. This should not pose a major problem.

The Fleur version used for this tutorial is not an official release but a stable version of the code dated considerably after the Fleur MaX release 3.0. Using other Fleur versions also imposes the need to adapt some details of the tutorial.

Program of the tutorial

date topic
25.10.2018 Obtaining and installing Fleur
08.11.2018 Calculating lattice constants
15.11.2018 Convergence with respect to parameters
22.11.2018 Band structures, semicore states, and local orbitals
29.11.2018 Density of states
06.12.2018 Force relaxations and thin films
20.12.2018 Simple magnetic systems
10.01.2019 Spin-orbit coupling
17.01.2019 Noncollinear magnetism and force theorem
24.01.2019 GW approximation
31.01.2019 GW bandstructures utilizing Wannier interpolation