Analysis of a Sinclair-type domain decomposition solver for atomistic/continuum coupling

Abstract: The "flexible boundary condition" method, introduced by Sinclair and coworkers in the 1970s, remains among the most popular methods for simulating isolated two-dimensional crystalline defects, embedded in an effectively infinite atomistic domain. In essence, the method can be characterized as a domain decomposition method which iterates between a local anharmonic and a global harmonic problem, where the latter is solved by means of the lattice Green function of the ideal crystal. This local/global splitting gives rise to tremendously improved convergence rates over related alternating Schwarz methods. In a previous publication (Hodapp et al., 2019, Comput. Methods in Appl. Mech. Eng. 348), we have shown that this method also applies to large-scale three-dimensional problems, possibly involving hundreds of thousands of atoms, using fast summation techniques exploiting the low-rank nature of the asymptotic lattice Green function. Here, we generalize the Sinclair method to bounded domains and develop an implementation using a discrete boundary element method to correct the infinite solution with respect to a prescribed far-field condition, thus preserving the advantage of the original method of not requiring a global spatial discretization. Moreover, we present a detailed convergence analysis and show for a one-dimensional problem that the method is unconditionally stable under physically motivated assumptions. To further improve the convergence behavior, we develop an acceleration technique based on a relaxation of the transmission conditions between the two subproblems. Numerical examples for linear and nonlinear problems are presented to validate the proposed methodology.