Multiscale coupling in function space-weak coupling between molecular dynamics and continuum mechanics

We present a function space-oriented coupling approach for the multiscale simulation of non-linear processes in mechanics using finite elements and molecular dynamics concurrently. The key idea is to construct it transfer operator between the different scales on the basis of weighted local averaging instead of using point wise taken values. The local weight functions are constructed by assigning a partition of unity to the molecular degrees of freedom (Shepard's approach). This allows for decomposing the micro scale displacements into a low-frequency and a high-frequency part by means of a weighted L-2-projection. Numerical experiments illustrating the stabilizing effect of our coupling approach are given. Copyright (C) 2009 John Wiley & Sons, Ltd.