J. J. Mortensen, J. Schiotz and K. W. Jacobsen
Challenges in Molecular Simulations, 4, 119 (2002).
The quasicontinuum method for coupling atomistic and finite-element simulations
is discussed. We focus on practical aspects of producing a simple and efficient
implementation of the method. We discuss an alternative way of calculating
energies and forces in regions where the atomistic and finite-element
descriptions meet. We also present a systematic and robust way for carrying
out the necessary triangulation of the finite-element region. The efficiency
of the approach is briefly demonstrated by studies of cross slip of screw
dislocations and jog mobility in copper.