11 citations · 27 across the 14 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…
Hidden Relaxation Term in Approximate Treatments of Responses to Electric and Magnetic Fields
Jacques K. Desmarais
Recently a generalization of the ``\textit{modern theory of orbital magnetization}'' to include non-local Hamiltonians (e.g. hybrid functionals of the generalized Kohn-Sham theory)…
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…
First-Principles Calculation of the Optical Rotatory Power of Periodic Systems: Modern Theory with Modern Functionals
Jacques K. Desmarais, Bernard Kirtman, Michel Rérat
An analysis of orbital magnetization in band insulators is provided. It is shown that a previously proposed electronic orbital angular-momentum operator generalizes the ``modern th…