Non-Koopmans Corrections in Density-functional Theory: Self-interaction Revisited

Simple item page
dc.creatorDabo, I.
dc.creatorCococcioni, M.
dc.creatorMarzari, N.
dc.date2009-01-18
dc.date.accessioned2026-07-07T12:31:29Z
dc.date.available2026-07-07T12:31:29Z
dc.descriptionIn effective single-electron theories, self-interaction manifests itself through the unphysical dependence of the energy of an electronic state as a function of its occupation, which results in important deviations from the ideal Koopmans trend and strongly affects the accuracy of electronic-structure predictions. Here, we study the non-Koopmans behavior of local and semilocal density-functional theory (DFT) total energy methods as a means to quantify and to correct self-interaction errors. We introduce a non-Koopmans self-interaction correction that generalizes the Perdew-Zunger scheme, and demonstrate its considerably improved performance in correcting the deficiencies of DFT approximations for self-interaction problems of fundamental and practical relevance.
dc.description4 pages, 3 figures, 1 table
dc.identifierhttps://arxiv.org/abs/0901.2637
dc.identifierhttp://arxiv.org/abs/0901.2637
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/216458
dc.subjectMaterials Science
dc.subjectOther Condensed Matter
dc.titleNon-Koopmans Corrections in Density-functional Theory: Self-interaction Revisited
dc.typetext

Files

Collections

arXiv