28 citations · 28 across the 3 of their papers we have counts for
4 papers
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…
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…
Synthesis of YFeH as a new prototype structure for ternary superhydrides recoverable at ambient pressure
M. Caussé, L. Toraille, G. Geneste +1
Reaching pressures in the 100 GPa range enables the synthesis of hydrogen-rich compounds, with nontraditional H stoichiometries and H sublattices, called superhydrides. Record-brea…
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…