Journal
PHILOSOPHICAL MAGAZINE
Volume 87, Issue 7, Pages 1071-1084Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/14786430601021660
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The local ingredients of a meta-generalized gradient approximation (ineta-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 or 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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