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    Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0 and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4

    200796_200796.pdf (2.048Mb)
    Access Status
    Open access
    Authors
    De La Pierre, Marco
    Orlando, R.
    Maschio, L.
    Doll, K.
    Ugliengo, P.
    Dovesi, R.
    Date
    2011
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    De La Pierre, M. and Orlando, R. and Maschio, L. and Doll, K. and Ugliengo, P. and Dovesi, R. 2011. Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0 and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4. The Case of Forsterite Mg2SiO4. Journal of Computational Chemistry. 32 (9): pp. 1775-1784.
    Source Title
    Journal of Computational Chemistry
    DOI
    10.1002/jcc.21750
    ISSN
    01928651
    School
    Department of Applied Chemistry
    Remarks

    This is the accepted version of the following article: De La Pierre, M. and Orlando, R. and Maschio, L. and Doll, K. and Ugliengo, P. and Dovesi, R. 2011. Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0 and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4. The Case of Forsterite Mg2SiO4. Journal of Computational Chemistry. 32 (9): pp. 1775-1784, which has been published in final form at http://doi.org/10.1002/jcc.21750

    URI
    http://hdl.handle.net/20.500.11937/17596
    Collection
    • Curtin Research Publications
    Abstract

    The performance of six different density functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in describing the infrared spectrum of forsterite, a crystalline periodic system with orthorhombic unit cell (28 atoms in the primitive cell, Pbmn space group), is investigated by using the periodic ab initio CRYSTAL09 code and an all-electron Gaussian-type basis set. The transverse optical (TO) branches of the 35 IR active modes are evaluated at the equilibrium geometry together with the oscillator strengths and the high-frequency dielectric tensor 8. These quantities are essential to compute the dielectric function ϵ(ν), and then the reflectance spectrum R(v), which is compared with experiment. It turns out that hybrid functionals perform better than LDA and GGA, in general; that B3LYP overperforms WC1LYP and, in turn, PBE0; that PBESOL is better than PBE; that LDA is the worst performing functional among the six under study.

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