Perturbation Theory Treatment of Spin-Orbit Coupling. III: Coupled Perturbed Method for Solids.
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DOI: 10.1021/acs.jctc.3c00088
Abstract: A previously proposed noncanonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infinite periodic systems. The scalar-relativistic periodic KS-DFT/HF solution, obtained with a relativistic effective core potential, is… read more here.
Keywords: theory; orbit coupling; spin orbit; treatment spin ... See more keywords
Investigating the Linear Response Function under Approximations Following the Coupled-Perturbed Approach for Atoms and Molecules.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.3c00323
Abstract: The linear response kernel also referred to as linear response function (LRF) in the framework of conceptual density functional theory has gained tremendous success in time-dependent density functional theory. Comparatively less attention has been devoted… read more here.
Keywords: response function; coupled perturbed; approximation; linear response ... See more keywords