High-throughput density-functional theory calculations: An interdisciplinary challenge

Last Thursday I was invited to give a virtual talk at the Scientific Computing Seminar of working group of Prof. Nicolas Gauger at TU Kaiserslautern. Since the research in Prof. Gauger's group mostly concerns topics which are not directly related to electronic structure theory and density-functional theory (DFT), I chose to present my current research from a rather broad and introductory angle. Main focus of my talk was thus to hint at the interdisciplinary challenges arising in high-throughput methods in DFT simulations, followed by a summary of a few of my recent projects in the field.

I was glad for the opportunity to spread the word about the difficulties with high-throughput methods in DFT. Firstly because I think it is an absolutely fascinating topic, but secondly because it is one where input from fields beyond the standard "culprits" of chemistry, physics and materials science is beneficial to solve the upcoming problems. In fact exactly this hope to get other fields and people with non-standard backgrounds involved was one of the driving forces behind our density-functional toolkit DFT code, which I also briefly presented.

I hope that my talk got some of the audience more interested in DFT and I look forward to continue the discussions at a later point, hopefully meeting the Gauger group in person in Kaiserslautern.

High-throughput density-functional theory calculations: An interdisciplinary challenge (Slides)