Density functionals with spin-density accuracy for open shells

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.

References in corpus (9)

• Fractional spins and static correlation error in density functional theory
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• Direct extraction of excitation energies from ensemble density-functional theory
• Constraining density functional approximations to yield self-interaction free potentials
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• Nonanalyticity of the optimized effective potential with finite basis sets
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• Density-inversion method for the Kohn-Sham potential: role of the screening density
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Cited by in corpus (2)

• A DFT+U type functional derived to explicitly address the flat plane condition
• Approaching Periodic Systems in Ensemble Density Functional Theory via Finite One-Dimensional Models