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

Tao, Jianmin; Bulik, Ireneusz W.; Scuseria, Gustavo E.

doi:10.1103/physrevb.95.125115

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

Journal Article · Mon Mar 13 00:00:00 EDT 2017 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.95.125115· OSTI ID:1535883

Tao, Jianmin ^[1]; Bulik, Ireneusz W. ^[2]; Scuseria, Gustavo E. ^[2]

Temple Univ., Philadelphia, PA (United States). Dept. of Physics; DOE/OSTI
Rice Univ., Houston, TX (United States). Dept. of Chemistry. Dept. of Physics and Astronomy

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.

View Accepted Manuscript (DOE)

Research Organization:: Rice Univ., Houston, TX (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0001474

OSTI ID:: 1535883

Alternate ID(s):: OSTI ID: 1346765

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 12 Vol. 95; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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