33 citations · 63 across the 10 of their papers we have counts for
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Generalized Kohn-Sham Approach for the Electronic Band Structure of Spin-Orbit Coupled Materials
Jacques K. Desmarais, Giacomo Ambrogio, Giovanni Vignale +2
Spin-current density functional theory (SCDFT) is a formally exact framework designed to handle the treatment of interacting many-electron systems including spin-orbit coupling at…
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…
Anharmonic Terms of the Potential Energy Surface: A Group Theoretical Approach
Davide Mitoli, Jefferson Maul, Alessandro Erba
In the framework of density functional theory (DFT) simulations of molecules and materials, anharmonic terms of the potential energy surface are commonly computed numerically, with…
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…