Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

John P. Perdew, Adrienn Ruzsinszky, Gábor I. Csonka, Oleg A. Vydrov, Gustavo E. Scuseria, Lucian A. Constantin, Xiaolan Zhou, and Kieron Burke
Phys. Rev. Lett. 100, 136406 – Published 4 April 2008; Erratum Phys. Rev. Lett. 102, 039902 (2009)
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Abstract

Popular modern generalized gradient approximations are biased toward the description of free-atom energies. Restoration of the first-principles gradient expansion for exchange over a wide range of density gradients eliminates this bias. We introduce a revised Perdew-Burke-Ernzerhof generalized gradient approximation that improves equilibrium properties of densely packed solids and their surfaces.

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  • Received 13 July 2007

DOI:https://doi.org/10.1103/PhysRevLett.100.136406

©2008 American Physical Society

Erratum

Erratum: Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces [Phys. Rev. Lett. 100, 136406 (2008)]

John P. Perdew, Adrienn Ruzsinszky, Gábor I. Csonka, Oleg A. Vydrov, Gustavo E. Scuseria, Lucian A. Constantin, Xiaolan Zhou, and Kieron Burke
Phys. Rev. Lett. 102, 039902 (2009)

Authors & Affiliations

John P. Perdew1, Adrienn Ruzsinszky1, Gábor I. Csonka2, Oleg A. Vydrov3, Gustavo E. Scuseria3, Lucian A. Constantin4, Xiaolan Zhou1, and Kieron Burke5

  • 1Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118, USA
  • 2Department of Chemistry, Budapest University of Technology and Economics, H-1521 Budapest, Hungary
  • 3Department of Chemistry, Rice University, Houston, Texas 77005, USA
  • 4Donostia International Physics Center, E-20018, Donostia, Basque Country
  • 5Departments of Chemistry and of Physics, University of California, Irvine, Irvine, California 92697, USA

Comments & Replies

Comment on “Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces”

Ann E. Mattsson, Rickard Armiento, and Thomas R. Mattsson
Phys. Rev. Lett. 101, 239701 (2008)

Perdew et al. Reply:

John P. Perdew, Adrienn Ruzsinszky, Gábor I. Csonka, Oleg A. Vydrov, Gustavo E. Scuseria, Lucian A. Constantin, Xiaolan Zhou, and Kieron Burke
Phys. Rev. Lett. 101, 239702 (2008)

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Vol. 100, Iss. 13 — 4 April 2008

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