Semilocal exchange hole with an application to range-separated density functionals

Jianmin Tao, Ireneusz W. Bulik, and Gustavo E. Scuseria
Phys. Rev. B 95, 125115 – Published 13 March 2017

Abstract

The exchange-correlation hole is a central concept in density functional theory. It not only provides justification for an exchange-correlation energy functional but also serves as a local ingredient for nonlocal range-separated density functionals. However, due to the nonlocal nature, modeling the conventional exact exchange hole presents a great challenge to density functional theory. In this work, we propose a semilocal exchange hole underlying the Tao-Perdew-Staroverov-Scuseria (TPSS) meta-generalized gradient approximation functional. Our model is distinct from previous ones not only at small separation between an electron and the hole around the electron but also in the way it interpolates between rapidly varying and slowly varying densities. Here the interpolation is determined by the wave-vector analysis on the infinite-barrier model for a jellium surface. Numerical tests show that our exchange-hole model mimics the conventional exact one quite well for atoms. As a simple application, we apply the hole model to construct a TPSS-based range-separated functional. We find that this range-separated functional can substantially improve the band gaps and barrier heights of TPSS, without losing much accuracy for atomization energies.

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  • Received 14 November 2016
  • Revised 20 February 2017

DOI:https://doi.org/10.1103/PhysRevB.95.125115

©2017 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied PhysicsAtomic, Molecular & Optical

Authors & Affiliations

Jianmin Tao1,*, Ireneusz W. Bulik2, and Gustavo E. Scuseria2

  • 1Department of Physics, Temple University, Philadelphia, Pennsylvania 19122-1801, USA
  • 2Department of Chemistry and Department of Physics and Astronomy, Rice University, Houston, Texas 77005, USA

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Issue

Vol. 95, Iss. 12 — 15 March 2017

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