Formulation and optimization of the energy-based blended quasicontinuum method
M. Luskin, C. Ortner and B. Van Koten
Computer Methods in Applied Mechanics and Engineering, 253, 160–168 (2013).


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 Van Koten and Luskin [32] and Ortner and Van Koten [24] 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.