Open shells in reduced-density-matrix-functional theory

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dc.creatorLathiotakis, N. N.
dc.creatorHelbig, N.
dc.creatorGross, E. K. U.
dc.date2005-04-18
dc.date2005-08-03
dc.date.accessioned2026-07-07T06:29:22Z
dc.date.available2026-07-07T06:29:22Z
dc.descriptionReduced-density-matrix-functional theory is applied to open-shell systems. We introduce a spin-restricted formulation by appropriately expressing approximate correlation-energy functionals in terms of spin-dependent occupation numbers and spin-independent natural orbitals. We demonstrate that the additional constraint of total-spin conservation is indispensable for the proper treatment of open-shell systems. The formalism is applied to the first-row open-shell atoms. The obtained ground-state energies are in very good agreement with the exact values as well as other state of the art quantum chemistry calculations
dc.description4 pages, 2 figures, corrected typos
dc.identifierhttps://arxiv.org/abs/cond-mat/0504435
dc.identifierhttp://arxiv.org/abs/cond-mat/0504435
dc.identifierPhysical Review A 72, 030501(R) (2005)
dc.identifierdoi:10.1103/PhysRevA.72.030501
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/98008
dc.subjectStrongly Correlated Electrons
dc.titleOpen shells in reduced-density-matrix-functional theory
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