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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…
cond-mat.mtrl-sci2023★ 11 cited
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…