Modelling

MODL

The modelling division (MODL) of the Institute of Condensed Matter and Nanosciences (IMCN) consists of four permanent staff (Jean-Christophe Charlier, Xavier Gonze, Geoffroy Hautier, Gian-Marco Rignanese) and about 30 researchers. It has been the coordination site of the development of the ABINIT software for more than one decade, with more than 1,000 users worldwide. MODL is also a major contributor to the high-throughput ab initio open-source infrastructure used by the Materials Project: pymatgen and fireworks. The group has acquired over the years considerable expertise in software portability and quality control. It hosts the European Theoretical Spectroscopy Facility (ETSF) test farm, where the ETSF software components are tested and integrated into the ETSF test suite.

The group is also involved in the study of high-technology materials, such as:

  • materials for batteries (anodes, electrolytes, cathodes)
  • materials for photovoltaics (TCM and absorbers)
  • materials for light-emitting diodes (LED)
  • thermoelectric materials
  • materials for silicon-based technology (Metal/Oxide/Silicon in particular, and also new high-k dielectrics)
  • novel 2D materials for emerging nanotechnology