Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids

2003/06/30 by Jianmin Tao, John P. Perdew, Viktor N. Staroverov +1 · 42 citations
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced NMR Techniques and Applications #Spectroscopy and Quantum Chemical Studies #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevlett.91.146401

published as Phys.Rev.Lett.91:146401,2003 · 4 pages, 1 figure, 1 table. updated with minor and yet necessary corrections. New references are added

arxiv created 2003/08/07 · openalex publication_date 2003/09/30 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/04

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 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.

Citations

• Generalized Gradient Approximation Made Simple
• Generalized gradient approximation for the exchange-correlation hole of a many-electron system
• Self-Consistent Equations Including Exchange and Correlation Effects

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