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

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

Research output: Contribution to journalArticle

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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.

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

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gradients
approximation
ingredients
flux density
kinetic energy
electronic structure
orbitals
atoms
Approximation
molecules
electrons
energy
Energy

ASJC Scopus subject areas

  • Philosophy

Cite this

Meta-generalized gradient approximation : Non-empirical construction and performance of a density functional. / Tao, J.; Perdew, J. P.; Ruzsinszky, A.; Scuseria, G. E.; Csonka, G.; Staroverov, V. N.

In: Philosophical Magazine, Vol. 87, No. 7, 03.2007, p. 1071-1084.

Research output: Contribution to journalArticle

Tao, J. ; Perdew, J. P. ; Ruzsinszky, A. ; Scuseria, G. E. ; Csonka, G. ; Staroverov, V. N. / Meta-generalized gradient approximation : Non-empirical construction and performance of a density functional. In: Philosophical Magazine. 2007 ; Vol. 87, No. 7. pp. 1071-1084.
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