In summary, my bachelor project was about a software package used in the research group and how to best run it on our local compute cluster.

When I started my bachelor project, the group of Professor Wehling was starting pretty fresh at the university. The project we ended up on was to look at Quantum Espresso, evaluating how it runs best on our local compute cluster Quantum Espresso is a software package implementing Density Functional Theory (DFT), which is a very successful method to calculate electronic properties of materials. I did a lot of simple calculations on silicon to see how well the code runs on the Physnet cluster with different compilers, on different ressources, etc. In the end I also calculated on a material called Tantalum(IV) sulfide in a 2-dimensional layer.