28 citations · 143 across the 10 of their papers we have counts for
5 papers · 1 filter
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…
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…
Random phase approximation with exchange for an accurate description of crystalline polymorphism
Maria Hellgren, Lucas Baguet
We determine the correlation energy of BN, SiO and ice polymorphs employing a recently developed RPAx (random phase approximation with exchange) approach. The RPAx provides lar…
Electronic structure of TiSe from a quasi-self-consistent GW approach
Maria Hellgren, Lucas Baguet, Matteo Calandra +2
In a previous work it was shown that the inclusion of exact exchange is essential for a first principles description of both the electronic- and the vibrational properties of TiSe$…