The research group of Xavier Gonze is part of the Modelling division (MODL) of the Institute of Condensed Matter and Nanosciences (IMCN) at the Université catholique de Louvain (UCLouvain) in Belgium.
Many properties of materials, molecules and nanostructures can nowadays be computed from first principles (quantum mechanics and electromagnetism), using powerful algorithms and computers.
In this context, the current axes of research of the group are
(1) development of new capabilities and algorithms inside and around the ABINIT project, whose X. Gonze is the coordinator;
(2) study of optical properties of materials, e.g. phosphors for LEDs;
(3) study of electron-phonon interaction including temperature-dependence of properties of materials and transport properties;
(4) applications to 2D materials, materials for batteries, novel materials.
For twenty years, ABINIT has been a worlwide-used software for first-principles calculations. Developed by several dozen scientists, ABINIT allows one to compute the optical, mechanical, vibrational, and many other properties of materials and nanostructures. ABINIT makes available a whole range of formalisms, from density functional theory (DFT) to perturbation theories based on DFT, and many-body Green’s functions (GW and DMFT). Several thousand researchers use ABINIT worlwide.