Analysis of multi-configuration Kohn-Sham methods

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dc.creatorKurzweil, Yair
dc.creatorHead-Gordon, M.
dc.date2008-12-05
dc.date.accessioned2026-07-07T12:09:50Z
dc.date.available2026-07-07T12:09:50Z
dc.descriptionWe consider the extension of the standard single-determinant Kohn-Sham method to the case of a multiconfiguration trial wavefunction. By applying the rigorous Kohn-Sham method to this case, we construct the proper interacting and non-interacting energy functionals. Following the Hohenberg-Kohn theorem for both energy functionals, we derive the corre-sponding multiconfiguration Kohn-Sham equations. At the end of the analysis we show that, at the ground state, the multiconfiguration wavefunction must collapse into a single-determinant wavefunction, equal to the regular KS wavefunction. We also discuss the non-collapse of the wavefunction in other multiconfiguration density functional theory methods where the auxiliary system is partially interacting.
dc.identifierhttps://arxiv.org/abs/0812.1207
dc.identifierhttp://arxiv.org/abs/0812.1207
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/209763
dc.subjectStrongly Correlated Electrons
dc.subjectMaterials Science
dc.titleAnalysis of multi-configuration Kohn-Sham methods
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