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dc.contributor.authorTao, Jianmin
Bulik, Ireneusz W.
Scuseria, Gustavo E.
dc.date.accessioned 2017-05-05T19:00:53Z
dc.date.available 2017-05-05T19:00:53Z
dc.date.issued 2017
dc.identifier.citation Tao, Jianmin, Bulik, Ireneusz W. and Scuseria, Gustavo E.. "Semilocal exchange hole with an application to range-separated density functionals." Physical Review B, 95, no. 12 (2017) American Physical Society: https://doi.org/10.1103/PhysRevB.95.125115.
dc.identifier.urihttps://hdl.handle.net/1911/94191
dc.description.abstract The exchange-correlation hole is a central concept in density functional theory. It not only provides justification for an exchange-correlation energy functional but also serves as a local ingredient for nonlocal range-separated density functionals. However, due to the nonlocal nature, modeling the conventional exact exchange hole presents a great challenge to density functional theory. In this work, we propose a semilocal exchange hole underlying the Tao-Perdew-Staroverov-Scuseria (TPSS) meta-generalized gradient approximation functional. Our model is distinct from previous ones not only at small separation between an electron and the hole around the electron but also in the way it interpolates between rapidly varying and slowly varying densities. Here the interpolation is determined by the wave-vector analysis on the infinite-barrier model for a jellium surface. Numerical tests show that our exchange-hole model mimics the conventional exact one quite well for atoms. As a simple application, we apply the hole model to construct a TPSS-based range-separated functional. We find that this range-separated functional can substantially improve the band gaps and barrier heights of TPSS, without losing much accuracy for atomization energies.
dc.language.iso eng
dc.publisher American Physical Society
dc.rights Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
dc.title Semilocal exchange hole with an application to range-separated density functionals
dc.type Journal article
dc.citation.journalTitle Physical Review B
dc.citation.volumeNumber 95
dc.citation.issueNumber 12
dc.type.dcmi Text
dc.identifier.doihttps://doi.org/10.1103/PhysRevB.95.125115
dc.type.publication publisher version
dc.citation.articleNumber 125115


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