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Adaptive QM/MM Coupling for Crystalline Defects

By Huajie Chen and others
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... Show more
December 1, 2018
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