Temporal Acceleration in Coupled Continuum-Atomistic Methods
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In order to speed up molecular simulations, coupled continuum-atomistic methods have been developed in which atomistic resolution is only retained in regions of interest with the rest of the model approximated as a continuum. In parallel, there have been efforts to extend the time scale accessible in molecular simulations by filtering out atomic vibrations and focusing on the more interesting dynamics associated with the formation and motion of defects. This article focuses on a current research trend to combine these two complementary approaches into a unified framework that can simultaneously span multiple length and time scales from the microscopic to the macroscopic. As a specific example, the combination of the spatial quasicontinuum (QC) method with the temporal hyperdynamics method to create “hyper-QC” is described.
WKK and EBT were supported in part by the National Science Foundation (NSF) through a collaborative research grant under Award Numbers CMMI-1463038 and CMMI-1462807, respectively.
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