Density functionals with spin-density accuracy for open shells

Electrons in zero external magnetic field can be studied with density functional theory (DFT) or with spin-DFT (SDFT). The latter is normally used for open shell systems because its approximations appear to model better the exchange and correlation (xc) functional, but also because so far the applic...

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Bibliographic Details
Published inarXiv.org
Main Authors Callow, Timothy, Pearce, Benjamin, Gidopoulos, Nikitas
Format Paper Journal Article
LanguageEnglish
Published Ithaca Cornell University Library, arXiv.org 03.10.2021
Subjects
Density functional theory
Electron spin
Error correction
Magnetic fields
Physics - Atomic and Molecular Clusters
Physics - Chemical Physics
Physics - Materials Science
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Summary:Electrons in zero external magnetic field can be studied with density functional theory (DFT) or with spin-DFT (SDFT). The latter is normally used for open shell systems because its approximations appear to model better the exchange and correlation (xc) functional, but also because so far the application of DFT implied a closed-shell-like approximation. Correcting this error for open shells allows the approximate DFT xc functionals to become as accurate as those in SDFT. In the limit of zero magnetic field, the Kohn-Sham equations of SDFT emerge as the generalised KS equations of DFT.
ISSN:2331-8422
DOI:10.48550/arxiv.2110.00969