Coupling atomistic accuracy with continuum effectivity for predictive simulations in materials research - the Quasicontinuum Method
B. Eidel
International Journal of Materials Research, 100, 1503-1512 (2009).

ABSTRACT
In this article we present a comparative analysis of different versions of the
quasicontinuum method, which aim at a seamless transition from the atomistic to
the continuum description of crystalline solids at zero temperature. All
versions of this popular and powerful method exhibit the same building blocks,
namely (i) a coarse-graining of fully atomistic resolution via kinematic
constraints, (ii) an approximation of the energy/forces in coarse-grained
regions via numerical quadrature and (iii) adaptive mesh refinement. The
quasicontinuum versions are assessed in ail example where a Lomer dislocation
dipole is subject to shear deformation. In a second example, the fully nonlocal
quasicontinuum method is used to Simulate nanoindentation into an fcc single
crystal. Compared with lattice statics good agreement is achieved with respect
to significant details of the material behaviour for a small fraction of the
computational costs.