Dependence of response functions and orbital functionals on occupation numbers

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dc.creatorKurth, S.
dc.creatorProetto, C. R.
dc.creatorCapelle, K.
dc.date2008-11-27
dc.date.accessioned2026-07-07T13:14:17Z
dc.date.available2026-07-07T13:14:17Z
dc.descriptionExplicitly orbital-dependent approximations to the exchange-correlation energy functional of density functional theory typically not only depend on the single-particle Kohn-Sham orbitals but also on their occupation numbers in the ground state Slater determinant. The variational calculation of the corresponding exchange-correlation potentials with the Optimized Effective Potential (OEP) method therefore also requires a variation of the occupation numbers with respect to a variation in the effective single-particle potential, which is usually not taken into account. Here it is shown under which circumstances this procedure is justified.
dc.identifierhttps://arxiv.org/abs/0811.4583
dc.identifierhttp://arxiv.org/abs/0811.4583
dc.identifierJ. Chem. Theory Comput. 5, 693 (2009)
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/230161
dc.subjectMaterials Science
dc.subjectChemical Physics
dc.titleDependence of response functions and orbital functionals on occupation numbers
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