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    More realistic band gaps from meta-generalized gradient approximations: Only in a generalized Kohn-Sham scheme

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    Genre
    Journal Article
    Date
    2016-05-24
    Author
    Yang, ZH
    Peng, H
    Sun, J
    Perdew, JP
    Subject
    cond-mat.mtrl-sci
    cond-mat.mtrl-sci
    physics.comp-ph
    Permanent link to this record
    http://hdl.handle.net/20.500.12613/5718
    
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    DOI
    10.1103/PhysRevB.93.205205
    Abstract
    © 2016 American Physical Society. Unlike the local density approximation (LDA) and the generalized gradient approximation (GGA), calculations with meta-generalized gradient approximations (meta-GGA) are usually done according to the generalized Kohn-Sham (gKS) formalism. The exchange-correlation potential of the gKS equation is nonmultiplicative, which prevents systematic comparison of meta-GGA band structures to those of the LDA and the GGA. We implement the optimized effective potential (OEP) of the meta-GGA for periodic systems, which allows us to carry out meta-GGA calculations in the same KS manner as for the LDA and the GGA. We apply the OEP to several meta-GGAs, including the new SCAN functional [Phys. Rev. Lett. 115, 036402 (2015)PRLTAO0031-900710.1103/PhysRevLett.115.036402]. We find that the KS gaps and KS band structures of meta-GGAs are close to those of GGAs. They are smaller than the more realistic gKS gaps of meta-GGAs, but probably close to the less-realistic gaps in the band structure of the exact KS potential, as can be seen by comparing with the gaps of the EXX+RPA OEP potential. The well-known grid sensitivity of meta-GGAs is much more severe in OEP calculations.
    Citation to related work
    American Physical Society (APS)
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    Physical Review B
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    ae974a485f413a2113503eed53cd6c53
    http://dx.doi.org/10.34944/dspace/5700
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