An optimization-based atomistic-to-continuum coupling method

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

Research output: Contribution to journalArticlepeer-review

18 Scopus citations


We present a new optimization-based method for atomistic-to-continuum (AtC) coupling. The main idea is to cast the latter as a constrained optimization problem with virtual Dirichlet controls on the interfaces between the atomistic and continuum subdomains. The optimization objective is to minimize the error between the atomistic and continuum solutions on the overlap between the two subdomains, while the atomistic and continuum force balance equations provide the constraints. Separation, rather then blending of the atomistic and continuum problems, and their subsequent use as constraints in the optimization problem distinguishes our approach from the existing AtC formulations. We present and analyze the method in the context of a one-dimensional chain of atoms modeled using a linearized two-body potential with next-nearest neighbor interactions.

Original languageEnglish (US)
Pages (from-to)2183-2204
Number of pages22
JournalSIAM Journal on Numerical Analysis
Issue number4
StatePublished - 2014

Bibliographical note

Publisher Copyright:
© 2014 Society for Industrial and Applied Mathematics.


  • Atomistic-to-continuum
  • Constrained optimization
  • Coupling
  • Error analysis
  • Nonlocal model
  • Virtual controls


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