Generalized gradient approximation for the exchange-correlation hole of a many-electron system

John P. Perdew, Kieron Burke, and Yue Wang
Phys. Rev. B 54, 16533 – Published 15 December 1996; Erratum Phys. Rev. B 57, 14999 (1998)
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Abstract

We construct a generalized gradient approximation (GGA) for the density nxc(r,r+u) at position r+u of the exchange-correlation hole surrounding an electron at r, or more precisely for its system and spherical average 〈nxc(u)〉=(4π)1dΩu N1d3r n(r)nxc(r,r+u). Starting from the second-order density gradient expansion, which involves the local spin densities n(r),n(r) and their gradients ∇n(r),∇n(r), we cut off the spurious large-u contributions to restore those exact conditions on the hole that the local spin density (LSD) approximation respects. Our GGA hole recovers the Perdew-Wang 1991 and Perdew-Burke-Ernzerhof GGA’s for the exchange-correlation energy, which therefore respect the same powerful hole constraints as LSD. When applied to real systems, our hole model provides a more detailed test of these energy functionals, and also predicts the observable electron-electron structure factor. © 1996 The American Physical Society.

  • Received 14 February 1996

DOI:https://doi.org/10.1103/PhysRevB.54.16533

©1996 American Physical Society

Erratum

Authors & Affiliations

John P. Perdew

  • Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118

Kieron Burke

  • Department of Chemistry, Rutgers University, Camden, New Jersey 08102

Yue Wang

  • Department of Biostatistics, School of Public Health, University of North Carolina, Chapel Hill, North Carolina 27599-7400

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Vol. 54, Iss. 23 — 15 December 1996

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