Strongly Constrained and Appropriately Normed Semilocal Density Functional

Jianwei Sun, Adrienn Ruzsinszky, and John P. Perdew
Phys. Rev. Lett. 115, 036402 – Published 14 July 2015
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Abstract

The ground-state energy, electron density, and related properties of ordinary matter can be computed efficiently when the exchange-correlation energy as a functional of the density is approximated semilocally. We propose the first meta-generalized-gradient approximation (meta-GGA) that is fully constrained, obeying all 17 known exact constraints that a meta-GGA can. It is also exact or nearly exact for a set of “appropriate norms,” including rare-gas atoms and nonbonded interactions. This strongly constrained and appropriately normed meta-GGA achieves remarkable accuracy for systems where the exact exchange-correlation hole is localized near its electron, and especially for lattice constants and weak interactions.

  • Figure
  • Received 12 April 2015

DOI:https://doi.org/10.1103/PhysRevLett.115.036402

© 2015 American Physical Society

Authors & Affiliations

Jianwei Sun1,*, Adrienn Ruzsinszky1, and John P. Perdew1,2

  • 1Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA
  • 2Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122, USA

  • *Corresponding author. jianweisun791012@gmail.com

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Issue

Vol. 115, Iss. 3 — 17 July 2015

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