Error estimation and atomistic-continuum adaptivity for the quasicontinuum approximation of a Frenkel-Kontorova model
M. Arndt and M. Luskin
Multiscale Modeling and Simulation, 7, 147–170 (2008).


We propose and analyze a goal-oriented a posteriori error estimator for the atomistic-continuum modeling error in the quasicontinuum method. Based on this error estimator, we develop an algorithm which adaptively determines the atomistic and continuum regions to compute a quantity of interest to within a given tolerance. We apply the algorithm to the computation of the structure of a crystallographic defect described by a Frenkel-Kontorova model and present the results of numerical experiments. The numerical results show that our method gives an efficient estimate of the error and that our atomistic-continuum adaptivity algorithm computes the quantity of interest to within a given tolerance with a nearly minimal atomistic region.