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Excitations and benchmark ensemble density functional theory for two electrons.
Pribram-Jones, Aurora; Yang, Zeng-Hui; Trail, John R; Burke, Kieron; Needs, Richard J; Ullrich, Carsten A.
Afiliación
  • Pribram-Jones A; Department of Chemistry, University of California-Irvine, Irvine, California 92697, USA.
  • Yang ZH; Department of Physics and Astronomy, University of Missouri, Columbia, Missouri 65211, USA.
  • Trail JR; Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, Cambridge CB3 0HE, United Kingdom.
  • Burke K; Department of Chemistry, University of California-Irvine, Irvine, California 92697, USA.
  • Needs RJ; Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, Cambridge CB3 0HE, United Kingdom.
  • Ullrich CA; Department of Physics and Astronomy, University of Missouri, Columbia, Missouri 65211, USA.
J Chem Phys ; 140(18): 18A541, 2014 May 14.
Article en En | MEDLINE | ID: mdl-24832349
A new method for extracting ensemble Kohn-Sham potentials from accurate excited state densities is applied to a variety of two-electron systems, exploring the behavior of exact ensemble density functional theory. The issue of separating the Hartree energy and the choice of degenerate eigenstates is explored. A new approximation, spin eigenstate Hartree-exchange, is derived. Exact conditions that are proven include the signs of the correlation energy components and the asymptotic behavior of the potential for small weights of the excited states. Many energy components are given as a function of the weights for two electrons in a one-dimensional flat box, in a box with a large barrier to create charge transfer excitations, in a three-dimensional harmonic well (Hooke's atom), and for the He atom singlet-triplet ensemble, singlet-triplet-singlet ensemble, and triplet bi-ensemble.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Chem Phys Año: 2014 Tipo del documento: Article País de afiliación: Estados Unidos Pais de publicación: Estados Unidos
Texto completo
Añadir a Mi BVS
Imprimir
XML
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Chem Phys Año: 2014 Tipo del documento: Article País de afiliación: Estados Unidos Pais de publicación: Estados Unidos