Analysis of an optimization-based atomistic-to-continuum coupling method for point defects

  title={Analysis of an optimization-based atomistic-to-continuum coupling method for point defects},
  author={Derek Olson and Alexander V. Shapeev and Pavel B. Bochev and Mitchell Luskin},
  journal={Mathematical Modelling and Numerical Analysis},
We formulate and analyze an optimization-based Atomistic-to-Continuum (AtC) coupling method for problems with point defects. Application of a potential-based atomistic model near the defect core enables accurate simulation of the defect. Away from the core, where site energies become nearly independent of the lattice position, the method switches to a more efficient continuum model. The two models are merged by minimizing the mismatch of their states on an overlap region, subject to the… 

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