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cond-mat.mtrl-sci2026
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…
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…