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
06.04.2026: New publication Today our article Perspective on Moreau–Yosida regularization in density-functional theory has been published in Electronic Structure.
20.04.2026 - 24.04.2026 The MatMat group attends the workshop on the Foundations and Extensions of Density-Functional Theory in Oslo, Norway. Michael will give an invited talk titled Basis set error estimation in plane-wave density-functional theory and Niklas will speak about his recent work on algorithmic differentiation for density-functional theory.
26.05.2026 - 29.05.2026 Michael has been invited to the workshop Analysis and Simulation of Quantum and Molecular Systems in Aachen, Germany.
29.06.2026 Michael co-organises the minisymposium Advancing atomistic materials modeling with GPUs, novel algorithms, and error-controlled methods (jointly with Laura Grigori, EPFL, and Iurii Timrov, PSI) at the Platform for Advanced Scientific Computing (PASC) conference in Bern, Switzerland.
RSS feed] [See all news and conferences] 
DFTK: The density-functional toolkit