Formulation and optimization of the energy-based blended quasicontinuum method

Details Formulation and optimization of the energy-based blended quasicontinuum method Formulation and optimization of the energy-based blended quasicontinuum method

2011-12-11

arxiv.org/abs/1112.2377v1

Mathematics

Numerical Analysis

Scientific paper

We formulate an energy-based atomistic-to-continuum coupling method based on
blending the quasicontinuum method (Tadmor, Phillips and Ortiz, 1995) for the
simulation of crystal defects. We present optimal choices of approximation
parameters (blending function and finite element grid) and confirm our
analytical predictions in numerical tests.

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