Restoring the density-gradient expansion for exchange in solids and surfaces

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dc.creatorPerdew, John P.
dc.creatorRuzsinszky, Adrienn
dc.creatorCsonka, Gabor I.
dc.creatorVydrov, Oleg A.
dc.creatorScuseria, Gustavo E.
dc.creatorConstantin, Lucian A.
dc.creatorZhou, Xiaolan
dc.creatorBurke, Kieron
dc.date2007-11-01
dc.date2008-12-05
dc.date.accessioned2026-07-07T12:09:13Z
dc.date.available2026-07-07T12:09:13Z
dc.descriptionSuccessful modern generalized gradient approximations (GGA's) are biased toward atomic energies. Restoration of the first-principles gradient expansion for exchange over a wide range of density gradients eliminates this bias. We introduce PBEsol, a revised Perdew-Burke-Ernzerhof GGA that improves equilibrium properties of densely-packed solids and their surfaces.
dc.description4 pages, 2 figures
dc.identifierhttps://arxiv.org/abs/0711.0156
dc.identifierhttp://arxiv.org/abs/0711.0156
dc.identifierPhys. Rev. Lett. 100, 136406 (2008)
dc.identifierdoi:10.1103/PhysRevLett.100.136406
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/209553
dc.subjectMaterials Science
dc.titleRestoring the density-gradient expansion for exchange in solids and surfaces
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