Coarse-grained molecular dynamics and the atomic limit of finite elements

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Abstract
We develop a technique for simulation of the mechanics of micron-scale solid systems: coarse-grained molecular dynamics (CGMD). It captures the important atomistic effects without the computational cost of conventional molecular dynamics (MD). The CGMD equations of motion are derived directly from finite temperature MD through a statistical coarse graining procedure, so they agree with MD as the mesh size is reduced to the atomic scale. This allows a seamless coupling of length scales. The use of efficient CGMD in peripheral regions extends atomistic simulation to much larger systems than amenable to MD alone.