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dc.creatorYang, ZH
dc.creatorPeng, H
dc.creatorSun, J
dc.creatorPerdew, JP
dc.date.accessioned2021-02-03T16:15:14Z
dc.date.available2021-02-03T16:15:14Z
dc.date.issued2016-05-24
dc.identifier.issn2469-9950
dc.identifier.issn2469-9969
dc.identifier.doihttp://dx.doi.org/10.34944/dspace/5700
dc.identifier.otherDM8TW (isidoc)
dc.identifier.urihttp://hdl.handle.net/20.500.12613/5718
dc.description.abstract© 2016 American Physical Society. Unlike the local density approximation (LDA) and the generalized gradient approximation (GGA), calculations with meta-generalized gradient approximations (meta-GGA) are usually done according to the generalized Kohn-Sham (gKS) formalism. The exchange-correlation potential of the gKS equation is nonmultiplicative, which prevents systematic comparison of meta-GGA band structures to those of the LDA and the GGA. We implement the optimized effective potential (OEP) of the meta-GGA for periodic systems, which allows us to carry out meta-GGA calculations in the same KS manner as for the LDA and the GGA. We apply the OEP to several meta-GGAs, including the new SCAN functional [Phys. Rev. Lett. 115, 036402 (2015)PRLTAO0031-900710.1103/PhysRevLett.115.036402]. We find that the KS gaps and KS band structures of meta-GGAs are close to those of GGAs. They are smaller than the more realistic gKS gaps of meta-GGAs, but probably close to the less-realistic gaps in the band structure of the exact KS potential, as can be seen by comparing with the gaps of the EXX+RPA OEP potential. The well-known grid sensitivity of meta-GGAs is much more severe in OEP calculations.
dc.format.extent205205-
dc.language.isoen
dc.relation.haspartPhysical Review B
dc.relation.isreferencedbyAmerican Physical Society (APS)
dc.subjectcond-mat.mtrl-sci
dc.subjectcond-mat.mtrl-sci
dc.subjectphysics.comp-ph
dc.titleMore realistic band gaps from meta-generalized gradient approximations: Only in a generalized Kohn-Sham scheme
dc.typeArticle
dc.type.genreJournal Article
dc.relation.doi10.1103/PhysRevB.93.205205
dc.ada.noteFor Americans with Disabilities Act (ADA) accommodation, including help with reading this content, please contact scholarshare@temple.edu
dc.creator.orcidPeng, Haowei|0000-0002-6502-8288
dc.creator.orcidPerdew, John P|0000-0003-4237-824X
dc.date.updated2021-02-03T16:15:12Z
refterms.dateFOA2021-02-03T16:15:15Z


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