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Density functionals with spin-density accuracy for open shells

Callow, Timothy; Pearce, Benjamin; Gidopoulos, Nikitas

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Authors

Timothy Callow



Abstract

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.

Citation

Callow, T., Pearce, B., & Gidopoulos, N. (2022). Density functionals with spin-density accuracy for open shells. The Journal of Chemical Physics, 156(11), Article 111101. https://doi.org/10.1063/5.0071991

Journal Article Type Article
Acceptance Date Feb 24, 2022
Online Publication Date Mar 17, 2022
Publication Date Mar 21, 2022
Deposit Date Mar 3, 2022
Publicly Available Date Mar 3, 2022
Journal Journal of Chemical Physics
Print ISSN 0021-9606
Electronic ISSN 1089-7690
Publisher American Institute of Physics
Peer Reviewed Peer Reviewed
Volume 156
Issue 11
Article Number 111101
DOI https://doi.org/10.1063/5.0071991

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