PostDoc position "Gradient-accelerated inverse materials design"

The Mathematics for Materials Modelling research group at EPFL is searching for a motivated PostDoc with a background in Bayesian optimisation and/or surrogate modelling in atomistic simulations to extend our team. See for the details of the opening.

Deadline: Screening of candidates starts 1st August 2024.
Initial duration: 18 months, extension possible given appropriate funding

The activities of the MatMat group revolve around understanding modern materials simulations from a mathematical point of view – and to come up with ways to make such simulations faster and quantify their errors. You will become part of a young and energetic team, fully integrated with both the mathematics and the materials institutes as well as multiple cross-disciplinary initiatives, such as the NCCR MARVEL. Within the proposed topic you will be able to bring in your prior expertise, but also be able to get to know the exciting theory and practice of material modelling.

An interdisciplinary interest and the willingness to learn about the mathematical, physical and algorithmic underpinnings of state-of-the-art electronic structure theory is required. A core component of our work involves developing and extending Julia tools such as the density-functional toolkit (DFTK) or other packages of the wider JuliaMolSim ecosystem. A solid knowledge of Julia is thus highly desirable for this position.


Feel free to email with informal inquiries at