Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry

John P. Perdew, Adrienn Ruzsinszky, Gábor I. Csonka, Lucian A. Constantin, and Jianwei Sun
Phys. Rev. Lett. 103, 026403 – Published 10 July 2009; Erratum Phys. Rev. Lett. 106, 179902 (2011)
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Abstract

Semilocal density functionals for the exchange-correlation energy are needed for large electronic systems. The Tao-Perdew-Staroverov-Scuseria (TPSS) meta-generalized gradient approximation (meta-GGA) is semilocal and usefully accurate, but predicts too-long lattice constants. Recent “GGA’s for solids” yield good lattice constants but poor atomization energies of molecules. We show that the construction principle for one of them (restoring the density gradient expansion for exchange over a wide range of densities) can be used to construct a “revised TPSS” meta-GGA with accurate lattice constants, surface energies, and atomization energies for ordinary matter.

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  • Received 24 March 2009

DOI:https://doi.org/10.1103/PhysRevLett.103.026403

©2009 American Physical Society

Erratum

Erratum: Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry [Phys. Rev. Lett. 103, 026403 (2009)]

John P. Perdew, Adrienn Ruzsinszky, Gábor I. Csonka, Lucian A. Constantin, and Jianwei Sun
Phys. Rev. Lett. 106, 179902 (2011)

Authors & Affiliations

John P. Perdew1, Adrienn Ruzsinszky1, Gábor I. Csonka2, Lucian A. Constantin1, and Jianwei Sun1

  • 1Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118, USA
  • 2Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, H-1521 Budapest, Hungary

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Issue

Vol. 103, Iss. 2 — 10 July 2009

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