• Corpus ID: 238260020

Density functionals with spin-density accuracy for open shells

  title={Density functionals with spin-density accuracy for open shells},
  author={Timothy J. Callow and B. Pearce and Nikitas I. Gidopoulos},
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… 

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