Density functional for short-range correlation: Accuracy of the random-phase approximation for isoelectronic energy changes

Zidan Yan, John P. Perdew, and Stefan Kurth
Phys. Rev. B 61, 16430 – Published 15 June 2000; Erratum Phys. Rev. B 81, 169902 (2010)
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Abstract

Within a density-functional context, the random-phase approximation (RPA) for the correlation energy makes a short-range error that is well suited for correction by a local spin density or generalized-gradient approximation (GGA). Here we construct a GGA for the short-range correction, following the same reliable procedure used earlier to construct the GGA for the whole exchange-correlation energy: real-space cutoff of the spurious long-range contribution to the gradient expansion of the hole around an electron. The resulting density functional is nearly local and predicts a substantial correction to the RPA correlation energy of an atom but very small corrections to the RPA atomization energy of a molecule, which may by itself come close to “chemical accuracy” and to the RPA surface energy of a metal. A by-product of this work is a density functional for the system-averaged correlation hole within RPA.

  • Received 7 December 1999

DOI:https://doi.org/10.1103/PhysRevB.61.16430

©2000 American Physical Society

Erratum

Authors & Affiliations

Zidan Yan, John P. Perdew, and Stefan Kurth*

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

  • *Present address: Department of Theoretical Physics 1, Lund University, Sölvegatan 14 A, S-22362 Lund, Sweden.

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Issue

Vol. 61, Iss. 24 — 15 June 2000

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