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Abstract

We discuss recent progress in hybrid atomistic-continuum methods with particular emphasis on developments in boundary condition imposition in molecular simulations, an essential ingredient of hybrid methods. Both Dirichlet (state variable) and flux boundary conditions are discussed. We also briefly review various coupling approaches and discuss the effects of compressibility and molecular fluctuations on the choice of coupling method. Common elements between hybrid methods and related multiscale simulation approaches are also briefly discussed.
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