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Title: High-density limit of the Perdew-Burke-Ernzerhof generalized gradient approximation and related density functionals

Abstract

We point out a simplifying but mildly inconsistent assumption of the Perdew-Burke-Ernzerhof (PBE) correlation functional, which should be corrected when evaluating the high-density limit of the PBE energy for nonsinglet systems under uniform density scaling. The discussion also concerns high-density limits of all density functionals that use PBE as an ingredient, including the Tao-Perdew-Staroverov-Scuseria (TPSS) approximation. We revisit the nonrelativistic correlation energies of isoelectronic atomic ions in the limit of infinite nuclear charge and explain small discrepancies between the PBE and TPSS values of these limits existing in the literature.

Authors:
; ; ; ;  [1]
  1. Department of Chemistry, Rice University, Houston, Texas 77005 (United States)
Publication Date:
OSTI Identifier:
20863994
Resource Type:
Journal Article
Journal Name:
Physical Review. A
Additional Journal Information:
Journal Volume: 74; Journal Issue: 4; Other Information: DOI: 10.1103/PhysRevA.74.044501; (c) 2006 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1050-2947
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; APPROXIMATIONS; ATOMIC IONS; ATOMIC NUMBER; DENSITY; DENSITY FUNCTIONAL METHOD; ELECTRON CORRELATION; FUNCTIONALS

Citation Formats

Staroverov, Viktor N, Scuseria, Gustavo E, Perdew, John P, Davidson, Ernest R, Katriel, Jacob, Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118, Department of Chemistry, University of Washington, Seattle, Washington 98195, and Department of Chemistry, Technion-Israel Institute of Technology, Haifa 32000. High-density limit of the Perdew-Burke-Ernzerhof generalized gradient approximation and related density functionals. United States: N. p., 2006. Web. doi:10.1103/PHYSREVA.74.044501.
Staroverov, Viktor N, Scuseria, Gustavo E, Perdew, John P, Davidson, Ernest R, Katriel, Jacob, Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118, Department of Chemistry, University of Washington, Seattle, Washington 98195, & Department of Chemistry, Technion-Israel Institute of Technology, Haifa 32000. High-density limit of the Perdew-Burke-Ernzerhof generalized gradient approximation and related density functionals. United States. doi:10.1103/PHYSREVA.74.044501.
Staroverov, Viktor N, Scuseria, Gustavo E, Perdew, John P, Davidson, Ernest R, Katriel, Jacob, Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118, Department of Chemistry, University of Washington, Seattle, Washington 98195, and Department of Chemistry, Technion-Israel Institute of Technology, Haifa 32000. Sun . "High-density limit of the Perdew-Burke-Ernzerhof generalized gradient approximation and related density functionals". United States. doi:10.1103/PHYSREVA.74.044501.
@article{osti_20863994,
title = {High-density limit of the Perdew-Burke-Ernzerhof generalized gradient approximation and related density functionals},
author = {Staroverov, Viktor N and Scuseria, Gustavo E and Perdew, John P and Davidson, Ernest R and Katriel, Jacob and Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118 and Department of Chemistry, University of Washington, Seattle, Washington 98195 and Department of Chemistry, Technion-Israel Institute of Technology, Haifa 32000},
abstractNote = {We point out a simplifying but mildly inconsistent assumption of the Perdew-Burke-Ernzerhof (PBE) correlation functional, which should be corrected when evaluating the high-density limit of the PBE energy for nonsinglet systems under uniform density scaling. The discussion also concerns high-density limits of all density functionals that use PBE as an ingredient, including the Tao-Perdew-Staroverov-Scuseria (TPSS) approximation. We revisit the nonrelativistic correlation energies of isoelectronic atomic ions in the limit of infinite nuclear charge and explain small discrepancies between the PBE and TPSS values of these limits existing in the literature.},
doi = {10.1103/PHYSREVA.74.044501},
journal = {Physical Review. A},
issn = {1050-2947},
number = 4,
volume = 74,
place = {United States},
year = {2006},
month = {10}
}