Coarse Grained Molecular Dynamics and the Atomic Limit of Finite Elements

We develop a novel technique for simulation of the mechanics of micron scale solid systems Coarse Grained Molecular Dynamics CGMD It captures the important atomistic e ects without the computational cost of conventional molecular dynamics MD The CGMD equations of motion are derived directly from nite 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 e cient CGMD in peripheral regions extends atomistic simulation to much larger systems than amenable to MD alone