Restricted open-shell Kohn-Sham theory: N unpaired electrons

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

Autoren

  • Marius Schulte
  • Irmgard Frank

Organisationseinheiten

Externe Organisationen

  • Ludwig-Maximilians-Universität München (LMU)
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Details

OriginalspracheEnglisch
Seiten (von - bis)283-288
Seitenumfang6
FachzeitschriftChemical Physics
Jahrgang373
Ausgabenummer3
Frühes Online-Datum9 Juni 2010
PublikationsstatusVeröffentlicht - 3 Aug. 2010

Abstract

We present an energy expression for restricted open-shell Kohn-Sham theory for N 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. The approach was implemented in the CPMD code and tested for iron complexes.

ASJC Scopus Sachgebiete

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Restricted open-shell Kohn-Sham theory: N unpaired electrons. / Schulte, Marius; Frank, Irmgard.
in: Chemical Physics, Jahrgang 373, Nr. 3, 03.08.2010, S. 283-288.

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

Schulte M, Frank I. Restricted open-shell Kohn-Sham theory: N unpaired electrons. Chemical Physics. 2010 Aug 3;373(3):283-288. Epub 2010 Jun 9. doi: 10.1016/j.chemphys.2010.05.031
Schulte, Marius ; Frank, Irmgard. / Restricted open-shell Kohn-Sham theory : N unpaired electrons. in: Chemical Physics. 2010 ; Jahrgang 373, Nr. 3. S. 283-288.
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N2 - We present an energy expression for restricted open-shell Kohn-Sham theory for N 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. The approach was implemented in the CPMD code and tested for iron complexes.

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