Welcome to the website of the Mathematics for materials modelling research group. Our research centres on bringing insight from maths to materials modelling, with the aim to understand simulation error and improve robustness of modelling schemes. This is an interdisciplinary mission and we frequently collaborate with researchers across the fields of mathematics, physics, computer science and materials. At EPFL we are part of both the Institute of Mathematics and the Institute of Materials.
You can learn more about our work by taking a look at our research topics, the software we develop or our recent publications. If you are interested and you want to work with us, feel free to take a look at our our job openings. We also offer student projects at various levels.
epfl-matmat github organisation
Michael Herbst's website
04.07.2024: New publication Today our paper Multitask methods for predicting molecular properties from heterogeneous data is published in the Journal of Chemical Physics.
10.07.2024 Michael will give a keynote lecture (jointly with Rachel Kurchin, CMU) on Materials Modeling: Bonding across atoms, code, and people (abstract) at this year's JuliaCon in Eindhoven, Netherlands. This talk will be streamed live on Wednesday 10th July, 17:40 - 18:40 on the JuliaLang youtube channel. [Slides] [Code]
12.07.2024 Afterwards on Friday 12th Michael will also give an update about DFTK in a talk titled DFTK.jl: 5 years of a multidisciplinary electronic-structure code (abstract). [Slides] [Code]
29.08.2024 - 30.08.2024 As part of our group's involvement in the Modelling, Analysis and Simulation of Molecular Systems interest group, Michael co-organises a workshop on Uncertainty Quantification in Molecular Simulation (jointly with Feliks Nüske). The workshop will be a lunch-to-lunch event tailored to people, who are familiar with the modelling of molecular simulations, but not yet familiar with UQ and error estimation.
26.11.2024 - 28.11.2024 Jointly with Antoine Levitt (University of Paris Orsay) and Jutho Haegeman (University of Ghent) we will organise a Psi-k workshop at the intersection of quantum physics, computer science and numerical linear algebra / optimisation. The main motivation is to explore current problems in the field and the opportunities of the Julia programming language for researchers from aforementioned communities to join forces. The workshop is titled Julia for numerical problems in quantum and solid-state physics and will take place at the CECAM HQ in Lausanne, Switzerland.
09.03 - 14.03.2025 Jointly with Geneviève Dusson (Besançon) and Benjamin Stamm (Stuttgart) we will organise a workshop at the Mathematical Research Institute Oberwolfach on Mathematical Methods in Quantum Chemistry bringing together the community of mathematicians interested on problems in quantum chemistry and electronic structure theory as well as some application researchers interested in the mathematical aspects of these models.
DFTK: The density-functional toolkit