Multiscale Materials Modelling Group

The Multiscale Materials Modeling (MMM) group provides computational materials modelling services to PSI researchers and the research community worldwide. For this purpose, state-of-the-art modeling 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 MMM group is also member of the CP2K foundation.

Focus areas are currently the modelling of

• strongly correlated materials based on DFT augmented with a Hubbard U term (DFT+U)
• mechanical behaviour of fluorite-type oxide materials using DFT and force fields
• XAFS spectra based on ab initio molecular dynamics (AIMD) simulations using the MD-EXAFS approach
• chemical processes including rare events using accelerated molecular dynamics (AMD) methods especially metadynamics

Software projects

• CP2K – The MMM group supports the
  • Development of the open-source CP2K program package
  • Generation and maintenance of the Goedecker-Teter-Hutter (GTH) pseudopotential database
  • Code quality assurance by running several CP2K regression testers on the PSI compute cluster Merlin6
  • Release process of CP2K
  • CP2K foundation
  • Latest CP2K review paper

Horizon 2020 projects

• INSPYRE – Investigations Supporting MOX Fuel Licensing in ESNII Prototype Reactors (2017-2022)
• SOTERIA – Safe long-term operation of light water reactors based on improved understanding of radiation effects (2015-2019)
• SAMOFAR – Safety Assessment of the Molten Salt Fast Reactor (2015-2019)
• SAMOSAFER – Successor of SAMOFAR project (2019-2023)