Restricted Open-Shell Kohn-Sham Theory IV: Expressions for N Unpaired Electrons

Publikation: Arbeitspapier/Preprint › Preprint

Autoren

  • Marius Schulte
  • Irmgard Frank

Organisationseinheiten

Externe Organisationen

  • Ludwig-Maximilians-Universität München (LMU)
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Details

OriginalspracheEnglisch
PublikationsstatusElektronisch veröffentlicht (E-Pub) - 8 Aug. 2008

Abstract

We present an energy expression for restricted open-shell Kohn-Sham theory for N unpaired electrons and single-electron operators for all multiplets formed from up to five unpaired electrons. It is shown that it is possible to derive an explicit energy expression for all low-spin multiplets of systems that exhibit neither radial nor cylindrical symmetry.

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Restricted Open-Shell Kohn-Sham Theory IV: Expressions for N Unpaired Electrons. / Schulte, Marius; Frank, Irmgard.
2008.

Publikation: Arbeitspapier/Preprint › Preprint

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