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.
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Michael Herbst's website
04.12.2025: New publication Today our article Algorithmic Differentiation for plane-wave DFT: materials design, error control and learning model parameters has been published in npj Computational Materials.
08.12.-10.12.2025 Niklas Schmitz is giving a contributed talk at the 28th EuroAD workshop at CERN. He will talk about Algorithmic Differentiation for plane-wave DFT based on our recent article in npj Computational Materials.
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.
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DFTK: The density-functional toolkit