Stability, instability, and error of the force-based quasicontinuum approximation

DOI10.1007/S00205-009-0276-ZMaRDI QIDQ993331zbMATH OpenOpenAlexFDO

Authors M. Dobson, Mitchell Luskin, C. Ortner

Publication date 10 September 2010

Published in Archive for Rational Mechanics and Analysis (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/0903.0610

zbMATH Keywords

coercivitylinearizationatomistic regioncontinuum region

Mathematics Subject Classification ID

Molecular, statistical, and kinetic theories in solid mechanics (74A25) Continuum models (systems of particles, etc.) arising in equilibrium statistical mechanics (82B21)

Abstract: Due to their algorithmic simplicity and high accuracy, force-based model coupling techniques are an exciting development in computational physics. For example, the force-based quasicontinuum approximation is the only known pointwise consistent quasicontinuum approximation for coupling a general atomistic model with a finite element continuum model. In this paper, we analyze the stability of the force-based quasicontinuum approximation. We then use our stability result to obtain an optimal order error analysis of this coupling method that provides theoretical justification for the high accuracy of the force-based quasicontinuum approximation -- the computational efficiency of continuum modeling can be utilized without the loss of significant accuracy if defects are captured in the atomistic region. The main challenge we need to overcome is the fact (which we prove) that the linearized quasicontinuum operator is typically not positive definite. Moreover, we prove that no uniform inf-sup stability condition holds for discrete versions of the $W^{1,p}$-$W^{1,q}$ "duality pairing" with $1/p+1/q=1$, if $1leqp<infty$. We must therefore derive an inf-sup stability condition for a discrete version of the $W^{1,infty}$-$W^{1,1}$ "duality pairing" which then leads to optimal order error estimates in a discrete $W^{1,infty}$-norm.

Recommendations

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Cited in

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