Orbital currents in the Colle-Salvetti correlation energy functional and the degeneracy problem

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dc.creatorPittalis, S.
dc.creatorKurth, S.
dc.creatorSharma, S.
dc.creatorGross, E. K. U.
dc.date2007-04-12
dc.date2007-07-31
dc.date.accessioned2026-07-07T08:20:51Z
dc.date.available2026-07-07T08:20:51Z
dc.descriptionPopular density functionals for the exchange-correlation energy typically fail to reproduce the degeneracy of different ground states of open-shell atoms. As a remedy, functionals which explicitly depend on the current density have been suggested. We present an analysis of this problem by investigating functionals that explicitly depend on the Kohn-Sham orbitals. Going beyond the exact-exchange approximation by adding correlation in the form of the Colle-Salvetti functional we show how current-dependent terms enter the Colle-Salvetti expression and their relevance is evaluated. A very good description of the degeneracy of ground-states for atoms of the first and second row of the periodic table is obtained.
dc.identifierhttps://arxiv.org/abs/0704.1593
dc.identifierhttp://arxiv.org/abs/0704.1593
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/135186
dc.subjectMaterials Science
dc.titleOrbital currents in the Colle-Salvetti correlation energy functional and the degeneracy problem
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