3 papers
cond-mat.mtrl-sci2025
Hydrogen absorption in intermetallic compounds from first principles
Olivier Nadeau, Romuald Béjaud, Lucas Baguet +3
Intermetallic compounds such as {AB} alloys are promising candidates for mobile hydrogen storage applications due to their high and reversible hydrogen absorption capac…
cond-mat.mtrl-sci2025
Abinit 2025: New Capabilities for the Predictive Modeling of Solids and Nanomaterials
Matthieu J. Verstraete, Joao Abreu, Guillaume E. Allemand +71
Abinit is a widely used scientific software package implementing density functional theory and many related functionalities for excited states and response properties. This paper p…
cond-mat.mtrl-sci2024
Machine learning assisted canonical sampling (MLACS)
Aloïs Castellano, Romuald Béjaud, Pauline Richard +8
The acceleration of material property calculations while maintaining ab initio accuracy (1 meV/atom) is one of the major challenges in computational physics. In this paper, we intr…