The modelling division (MODL) of the Institute of Condensed Matter and Nanosciences (IMCN) consists of four permanent staff (Jean-Christophe Charlier, Xavier Gonze, Samuel Poncé, and Gian-Marco Rignanese) and about 30 researchers.
It has been the coordination site for the development of the first-principles ABINIT software for well over a decade, with many users worldwide.
MODL is also a major contributor to the high-throughput ab initio open-source infrastructure used by the Materials Project.
In addition, we are involved in the development of the EPW code to compute electron-phonon and related properties as well as ab initio-enriched semi-empirical home-made codes for quantum transport.
The MODL group has also initiated the PseudoDojo for the automatic creation and testing of pseudopotentials.

The group has developed a core expertise over the years on the following technological applications, including:

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