Exchange-correlation energy functional based on the Airy-gas reference system

Lucian A. Constantin, Adrienn Ruzsinszky, and John P. Perdew
Phys. Rev. B 80, 035125 – Published 23 July 2009

Abstract

In recent work, generalized gradient approximations (GGAs) have been constructed from the energy density of the Airy gas for exchange but not for correlation. We report the random-phase approximation (RPA) conventional correlation energy density of the Airy gas, the simplest edge electron gas, in which the auxiliary noninteracting electrons experience a linear potential. By fitting the Airy-gas RPA exchange-correlation energy density and making an accurate short-range correction to RPA, we propose a simple beyond RPA GGA density functional (“ARPA+”) for the exchange-correlation energy. Our functional, tested for jellium surfaces, atoms, molecules, and solids, improves mildly over the local spin-density approximation for atomization energies and lattice constants without much worsening the already good surface exchange-correlation energies.

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  • Received 11 January 2009

DOI:https://doi.org/10.1103/PhysRevB.80.035125

©2009 American Physical Society

Authors & Affiliations

Lucian A. Constantin, Adrienn Ruzsinszky, and John P. Perdew

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

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Issue

Vol. 80, Iss. 3 — 15 July 2009

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