Accurate electronic excitations for two alkali-halide systems obtained by density-functional theory and verified by multi-configuration self-consistent field calculations

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dc.creatorHellman, A.
dc.creatorSlabanja, M.
dc.date2004-12-02
dc.date.accessioned2026-07-07T05:53:37Z
dc.date.available2026-07-07T05:53:37Z
dc.descriptionUse of density-functional theory in a $Δ$self-consistent field framework result in both the ground- and two lowest electronicly excited states of the NaCl and LiCl. The accuracy of this method is confirmed using a multi-configuration self-consistent field method to obtain the same states. The overall good agreement between the calculated ground and excited potential-energy surfaces speaks promising for the computationally simple $Δ$self-consistent field method.
dc.description5 pages, 4 figures
dc.identifierhttps://arxiv.org/abs/physics/0412013
dc.identifierhttp://arxiv.org/abs/physics/0412013
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/86708
dc.subjectChemical Physics
dc.subjectComputational Physics
dc.titleAccurate electronic excitations for two alkali-halide systems obtained by density-functional theory and verified by multi-configuration self-consistent field calculations
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