A priori and a posteriori W^1, error analysis of a QC method for complex lattices

DOI10.1137/120894300MaRDI QIDQ2855111zbMATH OpenOpenAlexFDO

Authors Assyr Abdulle, Ping Lin, Alexander V. Shapeev

Publication date 24 October 2013

Published in SIAM Journal on Numerical Analysis (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1210.2076

zbMATH Keywords

a priori and a posteriori error analysisatomistic crystalline materialconvergenceequilibriuminf-sup conditionmultilatticemultiscale methodnumerical resultsquasicontinuum method

Mathematics Subject Classification ID

PDEs in connection with statistical mechanics (35Q82) Stability and convergence of numerical methods for boundary value problems involving PDEs (65N12) Error bounds for boundary value problems involving PDEs (65N15) Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs (65N30) Classical equilibrium statistical mechanics (general) (82B05) Lattice systems (Ising, dimer, Potts, etc.) and systems on graphs arising in equilibrium statistical mechanics (82B20) Statistical mechanics of crystals (82D25)

Abstract: In this paper we prove a priori and a posteriori error estimates for a multiscale numerical method for computing equilibria of multilattices under an external force. The error estimates are derived in a $W^{1,infty}$ norm in one space dimension. One of the features of our analysis is that we establish an equivalent way of formulating the coarse-grained problem which greatly simplifies derivation of the error bounds (both, a priori and a posteriori). We illustrate our error estimates with numerical experiments.

Review text

The paper is concerned with a problem of equilibrium of an atomistic crystalline material with a complex lattice structure. The regularity results obtained in this paper do not require a high regularity of the external forces. Another feature of the present work is the use of the \(\Gamma\)-convergence theory, which is an useful tool for finding the effective macroscopic energy from the microscopic interaction law, but does not yield the rates of convergence of the minimizers of the microscopic model and the homogenized model. The main contributions can be summarized as follows: (i) the \(\inf\)-\(\sup\) condition and the regularity for the atomistic and homogenized equations; (ii) the convergence of the approximate solutions to the exact ones; (iii) numerical results to support the abstract results of the paper.

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Cited in

(5)

• Force-based atomistic/continuum blending for multilattices
• An efficient multigrid strategy for large-scale molecular mechanics optimization
• Adaptive QM/MM coupling for crystalline defects
• A posteriori error estimation and adaptive algorithm for atomistic/continuum coupling in two dimensions
• An atomistic/continuum coupling method using enriched bases

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