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
15.01.2026 Due to recent efforts from Bruno Ploumhans in re-running the virtual oxide verification study by Bosoni et. al. with the density-functional toolkit (DFTK), our code is now fully included in the interactive results shown on https://acwf-verification.materialscloud.org/.
19.01 - 21.01.2026 Michael will speak at the CECAM workshop A roadmap for an atomistic machine learning software ecosystem. In his contribution he will provide an overview of Atomistic modelling using the Julia language: Software integration across research communities.
16.03.2026 - 20.03.2026 The MatMat group attends the 96th annual meeting of the German Association of Applied Mathematics and Mechanics (GAMM) in Stuttgart, Germany.
20.04.2026 - 24.04.2026 Michael has been invited to the workshop on the Foundations and Extensions of Density-Functional Theory in Oslo, Norway. He will talk about Perspectives of algorithmic differentiation in plane-wave DFT at the workshop.
20.04.2026 - 24.04.2026 Michael has been invited to the workshop Analysis and Simulation of Quantum and Molecular Systems in Aachen, Germany.
RSS feed] [See all news and conferences] 
DFTK: The density-functional toolkit