Analysis of a quasicontinuum method in one dimension. (English) Zbl 1139.74004

Summary: The quasicontinuum method is a coarse-graining technique for reducing the complexity of atomistic simulations in a static and quasistatic setting. In this paper we aim to give a detailed a priori and a posteriori error analysis for a quasicontinuum method in one dimension. We consider atomistic models with Lennard-Jones type long-range interactions and a QC formulation which incorporates several important aspects of practical QC methods. First, we prove the existence, the local uniqueness and the stability with respect to a discrete \(W^{1,\infty}\)-norm of elastic and fractured atomistic solutions. We use a fixed point argument to prove the existence of a quasicontinuum approximation which satisfies a quasi-optimal a priori error bound. We then reverse the role of exact and approximate solution and prove that, if a computed quasicontinuum solution is stable in a sense that we make precise and has a sufficiently small residual, there exists a ‘nearby’ exact solution which it approximates, and we give an a posteriori error bound. We stress that, despite the fact that we use linearization techniques in the analysis, our results apply to genuinely nonlinear situations.


74A25 Molecular, statistical, and kinetic theories in solid mechanics
74S99 Numerical and other methods in solid mechanics
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