Simulations are a crucial ingredient to develop new materials. At the Mathematics for materials modelling research group our mission is to make practical modelling workflows more efficient and reliable by importing mathematical insights into practical simulation schemes. Here our focus is the development of faster algorithms as well as a rigorous understanding of simulation error across the modelling scales.
You can learn more about our work by taking a look at our research topics, our publications, our demo notebooks, the software we develop. If you are interested and you want to work with us, feel free to take a look at our job openings. We also offer student projects at various levels.
epfl-matmat github organisation
Michael Herbst's website
01.10.2025 Today Dr. Nathanael Bosch starts in our group as a PostDoc. We hope you'll have a smooth start and we look forward to all the many questions we will ask ourselves in the next years.
06.10.2025 - 10.10.2025 Michael has been invited to the workshop Bridging Scales from Atomistic to Continuum in Electrochemical Systems at the Institute of pure and applied mathematics (IPAM) at UCLA, Los Angeles, California. At the workshop he will give a talk about Algorithmic differentiation in plane-wave DFT including a few hands-on examples. A recording is available on youtube.
[Slides] [Demo AD] [Demo Inverse design] [Demo on DFTK] [Youtube recording]
25.11 - 28.11.2025 Jointly with Sanggyu Chong (EPFL), Genevieve Dusson (CNRS), Federico Grasselli (Modena) and Julia Westermayr (Leipzig) we will organise a CECAM / Psi-k workshop Uncertainty quantification in atomistic modelling in Lausanne, Switzerland. In the workshop we want to bridge various topics and directions on how to quantify and propagate uncertainties from DFT through ML towards predicted properties.
RSS feed] [See all news and conferences] 
DFTK: The density-functional toolkit