Adaptive QM/MM Coupling for Crystalline Defects
It provides a rigorous adaptive framework for QM/MM simulations of crystalline defects, addressing the need for error control in multi-scale modeling.
The paper develops an adaptive QM/MM coupling method for crystalline defects using a residual-based error indicator, proving its reliability and demonstrating efficiency through numerical experiments.
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.