Minimizing Boundary Reflections in Coupled-Domain Simulations

We propose a time-dependent boundary condition coupling an atomistic simulation system to linear surroundings such that reflection of elastic waves across the boundary is minimized. Interdomain interactions expressed in terms of memory kernel functions within linear-response theory are treated in a natural dynamical manner, albeit numerically. The approach is shown to give significantly reduced phonon reflections at the domain boundaries relative to existing coupling methods. In addition, we demonstrate that the framework is also effective in the context of static relaxation of displacement fields associated with embedded inhomogeneities.