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Current density functional framework for spin–orbit coupling

Holzer, Christof 1; Franzke, Yannick J. ; Pausch, Ansgar ORCID iD icon 2
1 Institut für Theoretische Festkörperphysik (TFP), Karlsruher Institut für Technologie (KIT)
2 Institut für Physikalische Chemie (IPC), Karlsruher Institut für Technologie (KIT)

Abstract:

Relativistic two-component density functional calculations are carried out in a non-collinear formalism to describe spin–orbit interactions, where the exchange–correlation functional is constructed as a generalization of the non-relativistic density functional approximation. Contrary to non-relativistic density functional theory (DFT), spin–orbit coupling, however, leads to a non-vanishing paramagnetic current density. Density functionals depending on the kinetic energy density, such as meta-generalized gradient approximations, should therefore be constructed in the framework of current DFT (CDFT). The latter has previously exclusively been used in the regime of strong magnetic fields. Herein, we present a consistent CDFT approach for relativistic DFT, including spin–orbit coupling. Furthermore, we assess the importance of the current density terms for ground-state energies, excitation energies, nuclear magnetic resonance shielding, and spin–spin coupling constants, as well as hyperfine coupling constants, $\Delta$g-shifts, and the nuclear quadrupole interaction tensor in electron paramagnetic resonance (EPR) spectroscopy. The most notable changes are found for EPR properties. ... mehr


Verlagsausgabe §
DOI: 10.5445/IR/1000153762
Veröffentlicht am 16.12.2022
Originalveröffentlichung
DOI: 10.1063/5.0122394
Scopus
Zitationen: 12
Dimensions
Zitationen: 13
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Physikalische Chemie (IPC)
Institut für Theoretische Festkörperphysik (TFP)
Publikationstyp Zeitschriftenaufsatz
Publikationsdatum 28.11.2022
Sprache Englisch
Identifikator ISSN: 1089-7690, 0021-9606, 1520-9032
KITopen-ID: 1000153762
Erschienen in The Journal of Chemical Physics
Verlag American Institute of Physics (AIP)
Band 157
Heft 20
Seiten Art.-Nr.: 204102
Vorab online veröffentlicht am 22.11.2022
Nachgewiesen in Web of Science
Dimensions
Scopus
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