Xavier Gonze

Xavier Gonze is a Professor at the Institute of Condensed Matter and Nanosciences (IMCN) within Catholic University of Louvain (UCLouvain) in Belgium. His research group focuses on ab initio modeling of materials, particularly through the ABINIT project, a globally used software for first-principles calculations. Current research axes include the development of ABINIT capabilities, study of optical properties (e.g., phosphors for LEDs), electron-phonon interactions, and applications to 2D materials, battery materials, and novel materials. The group collaborates extensively with four research teams at UCLouvain and international institutions.

• National Collaborations: IMEC, University of Antwerp, Ghent University, Liège University, University of Namur
• European Collaborations: University of Cambridge, CEA France, Ecole Polytechnique Palaiseau, Humboldt University, Arctic University of Norway
• Overseas Collaborations: Dalhousie University, Dartmouth College, University of Montréal, Yanshan University

His research leverages advanced formalisms such as density functional theory (DFT), many-body Green’s functions (GW and DMFT), and perturbation theories to explore optical, mechanical, and vibrational properties of materials. Key projects include thermal expansion modeling, polaron studies, and high-throughput computational screening for LED phosphors and battery materials. He has organized and participated in international ABINIT developer workshops since 2005.

Recent publications highlight trends in electron-phonon coupling, 2D materials, polarons, GW calculations, and computational method validation. His work often involves collaborations with institutions like PseudoDojo, European Theoretical Spectroscopy Facility (ETSF), and NOMAD EU Center of Excellence.