Density functionals with spin-density accuracy for open shells
Density functionals with spin-density accuracy for open shells
Callow, T. J.; Pearce, B.; Gidopoulos, N.
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.
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Data publication: Density functionals with spin-density accuracy for open shells
ROBIS: 34357 is referenced by this (Id 33603) publication -
Data publication: Density functionals with spin-density accuracy for open shells
RODARE: 1404 is referenced by this (Id 33603) publication -
Data publication: Density functionals with spin-density accuracy for open shells
ROBIS: 34357 HZDR-primary research data are used by this (Id 33603) publication
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Journal of Chemical Physics 156(2022)11, 111101
DOI: 10.1063/5.0071991
Cited 3 times in Scopus
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Permalink: https://www.hzdr.de/publications/Publ-33603