Finite-size correction in many-body electronic structure calculations

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dc.creatorKwee, Hendra
dc.creatorZhang, Shiwei
dc.creatorKrakauer, Henry
dc.date2007-11-06
dc.date.accessioned2026-07-07T09:28:43Z
dc.date.available2026-07-07T09:28:43Z
dc.descriptionFinite-size (FS) effects are a major source of error in many-body (MB) electronic structure calculations of extended systems. A method is presented to correct for such errors. We show that MB FS effects can be effectively included in a modified local density approximation calculation. A parametrization for the FS exchange-correlation functional is obtained. The method is simple and gives post-processing corrections that can be applied to any MB results. Applications to a model insulator (P$_2$ in a supercell), to semiconducting Si, and to metallic Na show that the method delivers greatly improved FS corrections.
dc.description5 pages, 4 figures
dc.identifierhttps://arxiv.org/abs/0711.0921
dc.identifierhttp://arxiv.org/abs/0711.0921
dc.identifierPhys. Rev. Lett. 100, 126404 (2008)
dc.identifierdoi:10.1103/PhysRevLett.100.126404
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/157527
dc.subjectMaterials Science
dc.subjectOther Condensed Matter
dc.titleFinite-size correction in many-body electronic structure calculations
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