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

Jianmin Tao·John P. Perdew·Viktor N. Staroverov·Gustavo E. Scuseria
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Abstract

The 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.

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Jianmin Tao, John P. Perdew, Viktor N. Staroverov, Gustavo E. Scuseria. 2003-08-07. Climbing the Density Functional Ladder: Non-Empirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids. https://doi.org/10.1103/physrevlett.91.146401

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