The Materials Software and Data group focuses on developing advanced simulation software and algorithms to understand and characterise novel materials. Simulation services are provided by making simulation capabilities easily accessible via an open-science platform combining automated high-throughput simulations, accessible web interfaces, and open curated datasets. The long-term goal of the group is to enable autonomous laboratories combining automated simulations with robotic experiments, driven by autonomous algorithms.
The Multiscale Materials Modelling (MMM) group provides computational materials modelling services to PSI researchers and the research community worldwide. For this purpose, state-of-the-art modelling methods are used to carry out static and molecular dynamics calculations. For its modelling activities, the group primarily uses the open-source software package CP2K in the development of which it is significantly involved. The research focus of the group includes the modelling of spectra and chemical processes based on ab initio molecular dynamics, especially for strongly correlated materials.
The mission of the light-matter-interaction group is to 1) develop cutting-edge simulation tools for understanding and guiding experiment performed at the advanced photon sources at PSI (Swiss Light Source, Swiss Free Electron Laser); 2) to disseminate these tools and knowledge in the PSI community and the scientific community at large by developing and maintaining scientific software; 3) to support the research and discovery of novel materials with fundamental importance or enhanced functionality through interpreting spectroscopic experiments; 4) to perform own research at the forefront of computational spectroscopy and material physics.