3 papers
cond-mat.mtrl-sci2026
GPU acceleration of plane-wave density functional theory calculations in Abinit
Ioanna-Maria Lygatsika, Marc Sarraute, Lucas Baguet +2
We report on the GPU port of the Abinit high-performance simulation code for plane-wave DFT calculations. Large-scale electronic structure calculations require computing the electr…
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…