Climbing the Density Functional Ladder: Non-Empirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids

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dc.creatorTao, Jianmin
dc.creatorPerdew, John P.
dc.creatorStaroverov, Viktor N.
dc.creatorScuseria, Gustavo E.
dc.date2003-06-08
dc.date2003-08-07
dc.date.accessioned2026-07-07T12:44:16Z
dc.date.available2026-07-07T12:44:16Z
dc.descriptionThe electron density, its gradient, and the Kohn-Sham orbital kinetic energy density are the local ingredients of a meta-generalized gradient approximation (meta-GGA). We construct a meta-GGA density functional for the exchange-correlation energy that satisfies exact constraints without empirical parameters. The exchange and correlation terms respect {\it two} paradigms: one- or two-electron densities and slowly-varying densities, and so describe both molecules and solids with high accuracy, as shown by extensive numerical tests. This functional completes the third rung of ``Jacob's ladder'' of approximations, above the local spin density and GGA rungs.
dc.description4 pages, 1 figure, 1 table. updated with minor and yet necessary corrections. New references are added
dc.identifierhttps://arxiv.org/abs/cond-mat/0306203
dc.identifierhttp://arxiv.org/abs/cond-mat/0306203
dc.identifierPhys.Rev.Lett.91:146401,2003
dc.identifierdoi:10.1103/PhysRevLett.91.146401
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/220711
dc.subjectMaterials Science
dc.titleClimbing the Density Functional Ladder: Non-Empirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids
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