Assessment of the Tao-Mo nonempirical semilocal density functional in applications to solids and surfaces

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dc.citation.articleNumber35118
dc.citation.issueNumber3en_US
dc.citation.journalTitlePhysical Review Ben_US
dc.citation.volumeNumber95en_US
dc.contributor.authorMo, Yuxiangen_US
dc.contributor.authorCar, Robertoen_US
dc.contributor.authorStaroverov, Viktor N.en_US
dc.contributor.authorScuseria, Gustavo E.en_US
dc.contributor.authorTao, Jianminen_US
dc.date.accessioned2017-01-30T22:36:08Z
dc.date.available2017-01-30T22:36:08Z
dc.date.issued2017en_US
dc.description.abstractRecently, Tao and Mo developed a semilocal exchange-correlation density functional. The exchange part of this functional is derived from a density-matrix expansion corrected to reproduce the fourth-order gradient expansion of the exchange energy in the slowly-varying-density limit, while the correlation part is based on the Tao-Perdew-Staroverov-Scuseria (TPSS) correlation functional, with a modification for the low-density limit. In the present paper, the Tao-Mo (TM) functional is assessed by computing various properties of solids and jellium surfaces. This includes 22 lattice constants and bulk moduli, 30 band gaps, seven cohesive energies, and jellium surface exchange and correlation energies for the density parameter rs in the range from 2 to 3 bohr. Our calculations show that the TM approximation can yield consistently high accuracy for most properties considered here, with mean absolute errors (MAEs) of 0.025 Å for lattice constants, 7.0 GPa for bulk moduli, 0.08 eV/atom for cohesive energies, and 35erg/cm2 for surface exchange-correlation energies. The MAE in band gaps is larger than that of TPSS, but slightly smaller than the errors of the local spin-density approximation, Perdew-Burke-Ernzerhof generalized gradient approximation, and revised TPSS. However, band gaps are still underestimated, particularly for large-gap semiconductors, compared to the Heyd-Scuseria-Ernzerhof nonlocal screened hybrid functional.en_US
dc.identifier.citationMo, Yuxiang, Car, Roberto, Staroverov, Viktor N., et al.. "Assessment of the Tao-Mo nonempirical semilocal density functional in applications to solids and surfaces." <i>Physical Review B,</i> 95, no. 3 (2017) American Physical Society: http://dx.doi.org/10.1103/PhysRevB.95.035118.
dc.identifier.doihttp://dx.doi.org/10.1103/PhysRevB.95.035118en_US
dc.identifier.urihttps://hdl.handle.net/1911/93825
dc.language.isoengen_US
dc.publisherAmerican Physical Society
dc.rightsArticle 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.titleAssessment of the Tao-Mo nonempirical semilocal density functional in applications to solids and surfacesen_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpublisher versionen_US
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