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

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    Author
    Tao, Jianmin; Bulik, Ireneusz W.; Scuseria, Gustavo E.
    Date
    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.
    Citation
    Tao, Jianmin, Bulik, Ireneusz W. and Scuseria, Gustavo E.. "Semilocal exchange hole with an application to range-separated density functionals." Physical Review B, 95, no. 12 (2017) American Physical Society: https://doi.org/10.1103/PhysRevB.95.125115.
    Published Version
    https://doi.org/10.1103/PhysRevB.95.125115
    Type
    Journal article
    Publisher
    American Physical Society
    Citable link to this page
    https://hdl.handle.net/1911/94191
    Rights
    Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
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    • Physics and Astronomy Publications [1771]

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    Managed by the Digital Scholarship Services at Fondren Library, Rice University
    Physical Address: 6100 Main Street, Houston, Texas 77005
    Mailing Address: MS-44, P.O.BOX 1892, Houston, Texas 77251-1892
    Site Map