Meta-generalized gradient approximation: Non-empirical construction and performance of a density functional

J. Tao, J. P. Perdew, A. Ruzsinszky, G. E. Scuseria, G. I. Csonka, V. N. Staroverov

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10 Citations (Scopus)

Abstract

The local ingredients of a meta-generalized gradient approximation (meta-GGA) include the electron density, its gradient, and the Kohn-Sham orbital kinetic energy density. We discuss the strategy of constructing a successful meta-GGA density functional for the exchange-correlation energy that satisfies exact constraints without empirical parameters. The new feature of this functional is that it simultaneously respects the two paradigms of electronic structure theory: one- or two-electron densities and slowly-varying densities, and so is uniformly accurate for atoms, molecules and solids. Results of extensive numerical tests of the new functional are summarized and evaluated.

Original languageEnglish
Pages (from-to)1071-1084
Number of pages14
JournalPhilosophical Magazine
Volume87
Issue number7
DOIs
Publication statusPublished - Mar 1 2007

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ASJC Scopus subject areas

  • Condensed Matter Physics

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