Development of an optimization-based atomistic-to-continuum coupling method

DOI10.1007/978-3-662-43880-0_3MaRDI QIDQ5116343zbMATH OpenOpenAlexFDO

Authors Derek Olson, Pavel B. Bochev, Mitchell Luskin, Alexander V. Shapeev

Publication date 25 August 2020

Published in Large-Scale Scientific Computing (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1309.5988

zbMATH Keywords

continuous piecewise linear finite elementerror estimateheterogeneous domain decomposition methodLennard-Jones modelnext-nearest neighbor interaction

Mathematics Subject Classification ID

Molecular, statistical, and kinetic theories in solid mechanics (74A25) Crystalline structure (74E15) Finite element methods applied to problems in solid mechanics (74S05) Continuum models (systems of particles, etc.) arising in equilibrium statistical mechanics (82B21)

Abstract: Atomistic-to-Continuum (AtC) coupling methods are a novel means of computing the properties of a discrete crystal structure, such as those containing defects, that combine the accuracy of an atomistic (fully discrete) model with the efficiency of a continuum model. In this note we extend the optimization-based AtC, formulated in arXiv:1304.4976 for linear, one-dimensional problems to multi-dimensional settings and arbitrary interatomic potentials. We conjecture optimal error estimates for the multidimensional AtC, outline an implementation procedure, and provide numerical results to corroborate the conjecture for a 1D Lennard-Jones system with next-nearest neighbor interactions.

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Cites work

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Cited in

(11)

• A dynamic atomistic--continuum method for the simulation of crystalline materials
• Formulation, analysis and computation of an optimization-based local-to-nonlocal coupling method
• Analysis of an optimization-based atomistic-to-continuum coupling method for point defects
• Consistent energy-based atomistic/continuum coupling for two-body potentials in three dimensions
• An optimization-based atomistic-to-continuum coupling method
• Continuum-atomistic coupling based on computational homogenization
• An atomistic/continuum coupling method using enriched bases
• Atomistic-to-continuum coupling approximation of a one-dimensional toy model for density functional theory
• Atomistic-to-continuum coupling
• A new adaptive modeling strategy based on optimal control for atomic-to-continuum coupling simulations
• Atom collocation method

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