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Perturbation Theory Treatment of Spin–Orbit Coupling II: A Coupled Perturbed Kohn–Sham Method

Jacques Desmarais , Alessandro Erba , Jean-Pierre Flament , Bernard Kirtman
Journal of Chemical Theory and Computation, 2021, 17 (8), pp.4712-4732. ⟨10.1021/acs.jctc.1c00460⟩
Journal articles hal-03324105v1

Adiabatic connection in spin-current density functional theory

Jacques Desmarais , Jean-Pierre Flament , Alessandro Erba
Physical Review B, 2020, 102 (23), ⟨10.1103/PhysRevB.102.235118⟩
Journal articles hal-03095209v1

Perturbation Theory Treatment of Spin–Orbit Coupling, Part I: Double Perturbation Theory Based on a Single-Reference Initial Approximation

Jacques Desmarais , Alessandro Erba , Jean-Pierre Flament , Bernard Kirtman
Journal of Chemical Theory and Computation, 2021, 17 (8), pp.4697-4711. ⟨10.1021/acs.jctc.1c00343⟩
Journal articles hal-03324092v1