Density functionals with spin-density accuracy for open shells

Callow, Timothy; Pearce, Benjamin; Gidopoulos, Nikitas

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
• Public URL: https://durham-repository.worktribe.com/output/1213449