The force matching approach to multiscale simulations: Merits, shortcomings, and future perspectives

Authors

  • Marco Masia,

    Corresponding author
    1. Dipartimento di Chimica, Università degli Studi di Sassari, Istituto Officina dei Materiali del CNR, Sassari, Italy
    Current affiliation:
    1. Institut für Physikalische und Theoretische Chemie, Goethe Universität Frankfurt Max-von-Laue-Str. 7, D-60438 Frankfurt am Main, Germany
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  • Elvira Guàrdia,

    1. Departament de Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya, Barcelona, Spain
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  • Paolo Nicolini

    1. Department of Control Engineering, Faculty of Electrical Engineering, Czech Technical University in Prague, Prague 6, Czech Republic
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Abstract

Among the various approaches to multiscale simulations, in recent years, force matching has been known for a quick growth. The method is based on a least-square fit of reference properties obtained from simulations at a certain scale, to parameterize the force field for coarser-grained scale simulations. Its advantage with respect to conventional schemes used for parameterizing force fields, lies in that only physically accessible configurations are sampled, and that the number of reference data per configuration is large. In this perspective article, we discuss some recent findings on the tailoring of the objective function, on the choice of the empirical potential, and on the way to improve the quality of the reference calculations. We present pros and cons of the algorithm, and we propose a road map to future developments. © 2014 Wiley Periodicals, Inc.

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