Reflection-free atomistic-continuum coupling for solid mechanics employing spacetime discontinuous finite element method

We present a means for coupling dynamic atomistic and continuum simulations via a spacetime discontinuous Galerkin (SDG) finite element method. Our scheme allows the SDG method to couple a general MD simulation using Verlet time-stepping through the flux conditions on the element boundaries at the interface. These flux conditions ensure weak balance of momentum and energy to achieve reflection-free transfer of disturbance across the interface. Our work is supported by the National Science Foundation (ITR grant DMR-0121695) on Process Simulation and Design and, in part, by the Materials Computation Center (FRG grant DMR-99-76550)