Meta-generalized gradient approximation: non-empirical construction and performance of a density functional |
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| Authors: | J Tao J P Perdew A Ruzsinszky G E Scuseria G I Csonka V N Staroverov |
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| Institution: | 1. Department of Physics and Quantum Theory Group , Tulane University , New Orleans, Louisiana 70118taoj@missouri.edu;3. Department of Physics and Quantum Theory Group , Tulane University , New Orleans, Louisiana 70118;4. Department of Chemistry , Rice University , Houston, Texas 77005;5. Department of Inorganic Chemistry , Budapest University of Technology and Economics , H-1521, Budapest, Hungary |
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| 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. |
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