The spectrum of the force-based quasicontinuum operator for a homogeneous periodic chain

DOI10.1137/110825704MaRDI QIDQ4903652zbMATH OpenOpenAlexFDO

Authors C. Ortner, M. Dobson, Alexander V. Shapeev

Publication date 24 January 2013

Published in Multiscale Modeling & Simulation (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1004.3435

zbMATH Keywords

stabilityspectrumBethe algebras, Witt algebrasforce-based atomistic couplingforce-based continuum coupling

Mathematics Subject Classification ID

Stability and convergence of numerical methods for boundary value problems involving PDEs (65N12) Error bounds for boundary value problems involving PDEs (65N15) Statistical mechanics of solids (82D20) Statics (70C20)

Abstract: We show under general conditions that the linearized force-based quasicontinuum (QCF) operator has a positive spectrum, which is identical to the spectrum of the quasinonlocal quasicontinuum (QNL) operator in the case of second-neighbour interactions. Moreover, we establish a bound on the condition number of a matrix of eigenvectors that is uniform in the number of atoms and the size of the atomistic region. These results establish the validity of and improve upon recent conjectures ([arXiv:0907.3861, Conjecture 2] and [arXiv:0910.2013, Conjecture 8]) which were based on numerical experiments. As immediate consequences of our results we obtain rigorous estimates for convergence rates of (preconditioned) GMRES algorithms, as well as a new stability estimate for the QCF method.

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Cited in

(5)

• Convergence of a Force-Based Hybrid Method in Three Dimensions
• Analysis of blended atomistic/continuum hybrid methods
• Theory-based benchmarking of the blended force-based quasicontinuum method
• A priori error analysis of two force-based atomistic/continuum models of a periodic chain
• Linear stationary iterative methods for the force-based quasicontinuum approximation

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