Density functionals with spin-density accuracy for open shells

Callow, Timothy; Pearce, Benjamin; Gidopoulos, Nikitas

doi:10.1063/5.0071991

Density functionals with spin-density accuracy for open shells

Callow, Timothy; Pearce, Benjamin; Gidopoulos, Nikitas

Authors

Timothy Callow

Benjamin Pearce b.j.pearce@durham.ac.uk
PGR Student Doctor of Philosophy

Dr Nikitas Gidopoulos nikitas.gidopoulos@durham.ac.uk
Associate Professor

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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