Self-interaction correction in the LDA+U method

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dc.creatorSeo, Dong-Kyun
dc.date2007-03-19
dc.date.accessioned2026-07-07T08:18:50Z
dc.date.available2026-07-07T08:18:50Z
dc.descriptionWe present one inherent shortcoming of the LDA+U method in respect of its self-interaction correction of the LDA. By reexamining the mean-field approximation on the Hubbard energy in the Hartree-Fock form, we have derived a new expression for the ``double-counting'' energy which led to a more reasonable self-interaction correction in an alternative LDA+U scheme. For the bulk Gd metal, the new scheme resulted in electronic properties more consistent with experiments in comparison to the LDA and the existing LDA+U schemes.
dc.description4 pages, 3 figures and 1 table. 4 files in the uploaded zip file
dc.identifierhttps://arxiv.org/abs/cond-mat/0703503
dc.identifierhttp://arxiv.org/abs/cond-mat/0703503
dc.identifierPHYSICAL REVIEW B 76, 033102 2007
dc.identifierdoi:10.1103/PhysRevB.76.033102
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/134571
dc.subjectStrongly Correlated Electrons
dc.subjectMaterials Science
dc.titleSelf-interaction correction in the LDA+U method
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