Formulation and optimization of the energy-based blended quasicontinuum method
This work provides a principled optimization of blending parameters for a specific atomistic-to-continuum coupling method, but is incremental as it builds on existing theoretical results.
The authors formulate an energy-based blended quasicontinuum method for simulating crystal defects and derive optimal approximation parameters for microcrack and di-vacancy test problems, confirming analytical predictions numerically.
We formulate an energy-based atomistic-to-continuum coupling method based on blending the quasicontinuum method for the simulation of crystal defects. We utilize theoretical results from Ortner and Van Koten (manuscript) to derive optimal choices of approximation parameters (blending function and finite element grid) for microcrack and di-vacancy test problems and confirm our analytical predictions in numerical tests.