1 citations · 1 across the 2 of their papers we have counts for
2 papers
cond-mat.mtrl-sci2023★ 1 cited
Structural Relaxation of Materials with Spin-Orbit Coupling: Analytical Forces in Spin-Current DFT
Jacques K. Desmarais, Alessandro Erba, Jean-Pierre Flament
Analytical gradients of the total energy are provided for local density and generalized-gradient hybrid approximations to generalized Kohn-Sham spin-current density functional theo…
cond-mat.mtrl-sci2023
Perturbation Theory Treatment of Spin-Orbit Coupling. III: Coupled Perturbed Method for Solids
Jacques K. Desmarais, Alberto Boccuni, Jean-Pierre Flament +2
A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infini…