UNamur: Laboratory for Computational Modeling of Functional Materials (LCMFM)

General expertise of the research group

The research activities within the LCMFM are focused on the theoretical description of the structural and opto-electronic properties of p-conjugated organic materials in the bulk, organic/organic as well as excitation dynamics and transport properties. The LCMFM benefit from the full access to the computing facilities from the “Consortium des Équipements de Calcul Intensif” (CÉCI), a consortium of high-performance computing centers of the Universities from the French Community of Belgium supported by the F.R.S-FNRS and the Walloon Region and the Tier-1 CENAERO supercomputer of the Fédération Wallonie-Bruxelles which are entirely used for theoretical calculations in Chemistry and Physics.

Specific hydrogen- related expertise & research topics

• TiNTHyN: Collaborative research of excellence in the hydrogen sector, structured around the IIS e-WallonHY action plan and the associated scientific and industrial challenges.

Available equipment/tools:

• The access to the CÉCI and Tier-1 Cenaero allows to access to 30000 CPUs and GPUs to carry out our calculations