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

机译:多尺度模拟的力匹配方法:优点,缺点和未来前景

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摘要

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. (C) 2014 Wiley Periodicals, Inc.
机译:在多尺度模拟的各种方法中,近年来,力匹配以快速增长而著称。该方法基于从一定规模的模拟获得的参考属性的最小二乘拟合,以参数化力场以进行更粗粒度的模拟。相对于用于对力场进行参数化的常规方案而言,其优点在于,仅对物理上可访问的配置进行采样,并且每个配置的参考数据数量很大。在这篇观点文章中,我们讨论了有关目标函数的定制,经验潜力的选择以及提高参考计算质量的方法的一些最新发现。我们介绍了该算法的优缺点,并提出了未来发展的路线图。 (C)2014威利期刊公司

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