4 citations · 5 across the 3 of their papers we have counts for
3 papers
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…
Efficient Calculation of Derivatives of Integrals in a Basis of Non-Separable Gaussians Through Exploitation of Sparsity
Jacques K. Desmarais, Alessandro De Frenza, Alessandro Erba
A computational procedure is developed for the efficient calculation of derivatives of integrals over non-separable Gaussian-type basis functions, used for the evaluation of gradie…
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…