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What is a Multiscale Problem in Molecular Dynamics?
Institute for Mathematics, Freie Universität Berlin, Arnimallee 6, Berlin D-14195, Germany
Received: 25 June 2013; in revised form: 7 August 2013 / Accepted: 11 September 2013 / Published: 27 December 2013
Abstract: In this work, we make an attempt to answer the question of what a multiscale problem is in Molecular Dynamics (MD), or, more in general, in Molecular Simulation (MS). By introducing the criterion of separability of scales, we identify three major (reference) categories of multiscale problems and discuss their corresponding computational strategies by making explicit examples of applications.
Keywords: multiscale modeling; quantum; classical atomistic; coarse graining; adaptive resolution
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Site, L.D. What is a Multiscale Problem in Molecular Dynamics? Entropy 2014, 16, 23-40.
Site LD. What is a Multiscale Problem in Molecular Dynamics? Entropy. 2014; 16(1):23-40.
Site, Luigi D. 2014. "What is a Multiscale Problem in Molecular Dynamics?" Entropy 16, no. 1: 23-40.