34 citations · 62 across the 4 of their papers we have counts for
4 papers
Preconditioning Magnetic Systems in Kohn-Sham Density Functional Theory
Clémentine Barat, Antoine Levitt, Marc Torrent
The convergence of the self-consistent field iterations in Kohn-Sham density functional theory can be significantly hindered by the presence of small eigenvalues in the dielectric…
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…
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…
Requirements for very high temperature Kohn-Sham density functional simulations and how to bypass them
Augustin Blanchet, Marc Torrent, Jean Clerouin
In high temperature density functional theory simulations (from tens of eV to keV) the total number of Kohn-Sham orbitals is a critical quantity to get accurate results. To establi…