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    Rehabilitation of the Perdew-Burke-Ernzerhof generalized gradient approximation for layered materials

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    1612.03524v1.pdf
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    Genre
    Pre-print
    Date
    2017-02-15
    Author
    Peng, H
    Perdew, JP
    Subject
    cond-mat.mtrl-sci
    cond-mat.mtrl-sci
    Permanent link to this record
    http://hdl.handle.net/20.500.12613/4952
    
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    DOI
    10.1103/PhysRevB.95.081105
    Abstract
    © 2017 American Physical Society. The structural and energetic properties of layered materials present a challenge to density functional theory with common semilocal approximations to the exchange-correlation energy. By combining the most widely used semilocal generalized gradient approximation (GGA), the Perdew-Burke-Ernzerhof (PBE) one, with the revised Vydrov-van Voorhis nonlocal correlation functional (rVV10), both excellent structural and energetic properties of 28 layered materials have been recovered with a judicious parameter selection. We term the resulting functional PBE+rVV10L, with the "L" indicating that it is for layered materials. Such a combination is not new, and only involves refitting a single global parameter. However, the resulting excellent accuracy suggests such a dispersion-corrected PBE for many aspects of theoretical studies on layered materials. For comparison, we also present the results for PBE+rVV10 where the parameter is determined by 22 interaction energies between molecules.
    Citation to related work
    American Physical Society (APS)
    Has part
    Physical Review B
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    ae974a485f413a2113503eed53cd6c53
    http://dx.doi.org/10.34944/dspace/4934
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