Wave-vector analysis of the jellium exchange-correlation surface energy in the random-phase approximation: Support for nonempirical density functionals

J. M. Pitarke, Lucian A. Constantin, and John P. Perdew
Phys. Rev. B 74, 045121 – Published 24 July 2006

Abstract

We report a three-dimensional wave-vector analysis of the jellium exchange-correlation (xc) surface energy in the random-phase approximation (RPA). The RPA accurately describes long-range xc effects which are challenging for semilocal approximations, since it includes the universal small-wave-vector behavior derived by Langreth and Perdew. We use these rigorous RPA calculations for jellium slabs to test RPA versions of nonempirical semilocal density-functional approximations for the xc energy. The local spin density approximation displays canceling errors in the small- and intermediate-wave-vector regions. The Perdew-Burke-Ernzerhof generalized gradient approximation improves the analysis for intermediate wave vectors, but remains too low for small wave vectors (implying too-low jellium xc surface energies). The nonempirical metageneralized gradient approximation of Tao, Perdew, Staroverov, and Scuseria gives a realistic wave-vector analysis, even for small wave vectors or long-range effects. We also study the effects of slab thickness and of short-range corrections to the RPA.

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  • Received 11 May 2006

DOI:https://doi.org/10.1103/PhysRevB.74.045121

©2006 American Physical Society

Authors & Affiliations

J. M. Pitarke1,2, Lucian A. Constantin3, and John P. Perdew3

  • 1Materia Kondentsatuaren Fisika Saila, Zientzi Fakultatea, Euskal Herriko Unibertsitatea, 644 Posta kutxatila, E-48080 Bilbo, Basque Country, Spain
  • 2Donostia International Physics Center (DIPC) and Unidad Física Materiales CSIC-UPV/EHU, Manuel de Lardizabal Pasealekua, E-20018 Donostia, Basque Country, Spain
  • 3Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118, USA

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Issue

Vol. 74, Iss. 4 — 15 July 2006

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