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

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

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

7 Citations (Scopus)


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 [17] 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.

Original languageEnglish
Title of host publicationLarge-Scale Scientific Computing - 9th International Conference, LSSC 2013, Revised Selected Papers
PublisherSpringer Verlag
Number of pages12
ISBN (Print)9783662438794
Publication statusPublished - 2014
Externally publishedYes
Event9th International Conference on Large-Scale Scientific Computations, LSSC 2013 - Sozopol, Bulgaria
Duration: 3 Jun 20137 Jun 2013

Publication series

NameLecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
Volume8353 LNCS
ISSN (Print)0302-9743
ISSN (Electronic)1611-3349


Conference9th International Conference on Large-Scale Scientific Computations, LSSC 2013


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