Analysis of a quasicontinuum method in one dimension

Ortner, Christoph ; Süli, Endre

ESAIM: Mathematical Modelling and Numerical Analysis , Tome 42 (2008) no. 1, pp. 57-91

Résumé

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 ${\mathrm{W}}^{1,\infty }$-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.

Détail

DOI : 10.1051/m2an:2007057

Classification : 70C20, 70-08, 65N15
Keywords: atomistic material models, quasicontinuum method, error analysis, stability