Adaptive QM/MM Coupling for Crystalline Defects

Abstract

QM (quantum mechenics) and MM (molecular mechenics) coupling methods are widely used in simulations of crystalline defects. In this paper, we construct a residual based a posteriori error indicator for QM/MM coupling approximations. We prove the reliability of the error indicator (upper bound of the true approximation error) and develop some sampling techniques for its efficient calculation. Based on the error indicator and Dörfler marking strategy, we design an adaptive QM/MM algorithm for crystalline defects and demonstrate the efficiency with some numerical experiments.