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  and Ortner and Van Koten  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.