Michael F. Herbst

Michael F. Herbst is a tenure-track Assistant Professor at the Swiss Federal Institute of Technology Lausanne (EPFL) with joint appointments in Mathematics and Materials Science. He leads the Mathematics for Materials Modelling (MatMat) research group, focusing on algorithm development for quantum-chemical simulations of solids and error control in computational modeling. His work bridges mathematics, solid-state physics, and computer science through interdisciplinary research.

His research interests include:

• Density-functional theory (DFT) and Kohn-Sham equations
• Error propagation in materials property predictions
• High-throughput screening algorithms
• Julia programming for scientific computing
• Tensor networks and reduced basis modeling
• Self-consistent field convergence methods

Recent publications highlight his contributions to:

• Efficient response property calculations in DFT
• Rotationally equivariant machine learning operators
• GPU-accelerated electronic structure methods
• Polarizable continuum solvation models
• Robust black-box quantum chemistry algorithms
• Open-source software development

Teaching activities span mathematics, computer science, and chemistry curricula, including interdisciplinary workshops on electronic structure numerics and Julia programming for materials science. He has mentored PhD students Bruno Ploumhans and Niklas Frederik Schmitz.