Dr. Michael F. Herbst

Note: I recently received an appointment as Tenure Track Assistant Professor of Mathematics and of Materials Science and Engineering at EPF Lausanne, Switzerland. Starting March 2023 I will move away from ACoM and start a group at EPFL. See my blog for more details.

I'm currently a postdoctoral researcher at ACoM. My main research interests is the development and numerical analysis of quantum-chemical methods. In particular I work on mathematically-motivated algorithms for high-throughput density-functional theory (DFT). Albeit being state-of-the-art for discovering novel materials and molecular compounds predominant DFT methods lack reliability. In the high-throughput context with easily millions of individual DFT calculations this manifests in a large fraction of failing calculations causing wasted computational time as well as manual (human) intervention.

In my research I employ rigorous error control and robust numerical approaches to alleviate this issue. As part of this work I co-develop the density-functional toolkit (DFTK), a Julia code suitable for mathematical developments as well as full-scale applications in DFT. For details see my website:


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Applied and Computational Mathematics (ACoM)
RWTH Aachen University
Schinkelstr. 2
D-52062 Aachen

Room: 229 (Rogowski Building, 2nd floor)
Office Phone: +49 241 80-98686
Email: herbst@acom.rwth-aachen.de

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Last modified:: 2023/01/10 13:37