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The Journal of Chemical Physics|August 24, 2019
Spin-orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theoriesJacques K Desmarais, Jean-Pierre Flament, Alessandro Erba
The Journal of Chemical Physics|August 24, 2019
Spin-orbit coupling from a two-component self-consistent approach. I. Generalized Hartree-Fock theoryJacques K Desmarais, Jean-Pierre Flament, Alessandro Erba
The Journal of Physical Chemistry Letters|June 13, 2019
Fundamental Role of Fock Exchange in Relativistic Density Functional TheoryJacques K Desmarais, Jean-Pierre Flament, Alessandro Erba
The Journal of Chemical Physics|July 9, 2021
Spin-orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theoriesJacques K Desmarais, Stanislav Komorovsky, Jean-Pierre Flament, et al.
Journal of Chemical Theory and Computation|July 21, 2021
Perturbation Theory Treatment of Spin-Orbit Coupling, Part I: Double Perturbation Theory Based on a Single-Reference Initial ApproximationJacques K Desmarais, Alessandro Erba, Jean-Pierre Flament, et al.
Journal of Chemical Theory and Computation|July 21, 2021
Perturbation Theory Treatment of Spin-Orbit Coupling II: A Coupled Perturbed Kohn-Sham MethodJacques K Desmarais, Alessandro Erba, Jean-Pierre Flament, et al.
Journal of Chemical Theory and Computation|March 14, 2023
Perturbation Theory Treatment of Spin-Orbit Coupling. III: Coupled Perturbed Method for SolidsJacques K Desmarais, Alberto Boccuni, Jean-Pierre Flament, et al.
The Journal of Chemical Physics|April 24, 2023
Efficient calculation of derivatives of integrals in a basis of non-separable GaussiansJacques K Desmarais, Alessandro De Frenza, Alessandro Erba
Physical Review Letters|March 28, 2025
Meta-Generalized Gradient Approximation Made MagneticJacques K Desmarais, Alessandro Erba, Giovanni Vignale, et al.
The Journal of Physical Chemistry Letters|February 12, 2021
Charge Density Analysis of Actinide Compounds from the Quantum Theory of Atoms in Molecules and CrystalsAlessandro Cossard, Jacques K Desmarais, Silvia Casassa, et al.
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