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    A Universal Force Field for Materials, Periodic GFN-FF: Implementation and Examination

    88802.pdf (2.669Mb)
    Access Status
    Open access
    Authors
    Gale, Julian
    Leblanc, L.M.
    Spackman, Peter
    Silvestri, A.
    Raiteri, Paolo
    Date
    2021
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Gale, J.D. and Leblanc, L.M. and Spackman, P.R. and Silvestri, A. and Raiteri, P. 2021. A Universal Force Field for Materials, Periodic GFN-FF: Implementation and Examination. Journal of Chemical Theory and Computation. 17 (12): pp. 7827-7849.
    Source Title
    Journal of Chemical Theory and Computation
    DOI
    10.1021/acs.jctc.1c00832
    ISSN
    1549-9618
    Faculty
    Faculty of Science and Engineering
    School
    School of Molecular and Life Sciences (MLS)
    Funding and Sponsorship
    http://purl.org/au-research/grants/arc/FL180100087
    Remarks

    This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Chemical Theory and Computation, copyright © American Chemical Society, after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jctc.1c00832.

    URI
    http://hdl.handle.net/20.500.11937/88978
    Collection
    • Curtin Research Publications
    Abstract

    In this study, the adaption of the recently published molecular GFN-FF for periodic boundary conditions (pGFN-FF) is described through the use of neighbor lists combined with appropriate charge sums to handle any dimensionality from 1D polymers to 2D surfaces and 3D solids. Numerical integration over the Brillouin zone for the calculation of πbond orders of periodic fragments is also included. Aside from adapting the GFN-FF method to handle periodicity, improvements to the method are proposed in regard to the calculation of topological charges through the inclusion of a screened Coulomb term that leads to more physical charges and avoids a number of pathological cases. Short-range damping of three-body dispersion is also included to avoid collapse of some structures. Analytic second derivatives are also formulated with respect to both Cartesian and strain variables, including prescreening of terms to accelerate the dispersion/coordination number contribution to the Hessian. The modified pGFN-FF scheme is then applied to a wide range of different materials in order to examine how well this universal model performs.

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