Michael F. Herbst


I am a postdoctoral researcher at the Applied and Computational Mathematics (ACoM) research lab at RWTH Aachen University, Germany. My main interests are in electronic structure theory and materials modelling, working somewhere at the interdisciplinary boundary of mathematics, quantum chemistry and computer science.

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Research interests

My research revolves around the quantum-chemical modelling of atoms, molecules and solids. In particular I am interested in developing efficient and reliable algorithms for the regime of high-throughput screening calculations in the solid state.

For this purpose I collaborate with application scientists, mathematicians and computer scientists alike and enjoy taking a mediating role between these communities. I develop multi-disciplinary codes such as the Density-Functional ToolKit (DFTK), which can be used to prototype algorithms on mathematically well-understood toy problems, but are also performant enough to target computations on the practical scale. In this regime my language of choice is Julia.
Research summary...

Teaching activities

Since the beginning of my PhD I have been involved with teaching in multiple undergraduate curricula (mathematics, computer science, chemistry). A particular emphasis of my teaching activities is to straddle the divide between mathematics and the natural sciences. For example, I organised interdisciplinary workshops about the numerics of electronic structure theory and offered joint classes to mathematicians and computational scientists about Julia programming. To reach out to the future generation of scientists I participated in organising summer schools for final year pupils (i.e. Deutsche Sch├╝lerakademie). Teaching overview ...