More accurate generalized gradient approximation for solids

Zhigang Wu and R. E. Cohen
Phys. Rev. B 73, 235116 – Published 20 June 2006

Abstract

We present a nonempirical density functional generalized gradient approximation (GGA) that gives significant improvements for lattice constants, crystal structures, and metal surface energies over the most popular Perdew-Burke-Ernzerhof (PBE) GGA. The functional is based on a diffuse radial cutoff for the exchange hole in real space, and the analytic gradient expansion of the exchange energy for small gradients. There are no adjustable parameters, the constraining conditions of PBE are maintained, and the functional is easily implemented in existing codes.

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  • Received 24 February 2006

DOI:https://doi.org/10.1103/PhysRevB.73.235116

©2006 American Physical Society

Authors & Affiliations

Zhigang Wu* and R. E. Cohen

  • Carnegie Institution of Washington, Washington, DC 20015, USA

  • *Electronic address: z.wu@gl.ciw.edu; Current address: The Computational Nanoscience Group, University of California at Berkeley, Berkeley, CA 94720, USA.

Comments & Replies

Comment on “More accurate generalized gradient approximation for solids”

Yan Zhao and Donald G. Truhlar
Phys. Rev. B 78, 197101 (2008)

Reply to “Comment on ‘More accurate generalized gradient approximation for solids’”

Zhigang Wu and Ronald E. Cohen
Phys. Rev. B 78, 197102 (2008)

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Issue

Vol. 73, Iss. 23 — 15 June 2006

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