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Analysis of a quasicontinuum method in one dimension

Published online by Cambridge University Press:  12 January 2008

Christoph Ortner
Affiliation:
Oxford University Computing Laboratory, Wolfson Building, Parks Road, Oxford OX1 3QD, UK. christoph.ortner@comlab.ox.ac.uk; endre.suli@comlab.ox.ac.uk
Endre Süli
Affiliation:
Oxford University Computing Laboratory, Wolfson Building, Parks Road, Oxford OX1 3QD, UK. christoph.ortner@comlab.ox.ac.uk; endre.suli@comlab.ox.ac.uk
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Abstract

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 W1,∞-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.

Type
Research Article
Copyright
© EDP Sciences, SMAI, 2008

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