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• W2953259211 startingPage "3580" @default.
• W2953259211 abstract "We perform a formal analysis of relativistic density functional theory for the treatment of spin-orbit coupling (SOC), noncollinear magnetization (NCM), and orbital current density (OCD). We identify specific components of the spinors (namely, those mapped onto imaginary diagonal spin-blocks of the density matrix) that arise from the SOC operator and define the OCD. We show that these pieces of the spinors only enter in the bielectronic part of the potential through the exact Fock exchange (FE) operator. The lack of FE therefore leads to a correspondingly incorrect physical description of SOC, NCM, and OCD. This analysis is complemented with an illustrative example, where we show that, while in the absence of FE, the theory fails even at reproducing the expected right-hand relationship between the NCM and OCD, its inclusion provides results that match those from a reference SOC configuration-interaction calculation." @default.
• W2953259211 created "2019-06-27" @default.
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• W2953259211 date "2019-06-12" @default.
• W2953259211 modified "2023-09-24" @default.
• W2953259211 title "Fundamental Role of Fock Exchange in Relativistic Density Functional Theory" @default.
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• W2953259211 doi "https://doi.org/10.1021/acs.jpclett.9b01401" @default.
• W2953259211 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31188603" @default.
• W2953259211 hasPublicationYear "2019" @default.
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