A generalized quasinonlocal atomistic-to-continuum coupling method with finite-range interaction
X. H. Li and M. Luskin
IMA Journal of Numerical Analysis, 32, 377–393 (2012).


The accurate and efficient computation of the deformation of crystalline solids requires the coupling of atomistic models near lattice defects such as cracks and dislocations with coarse-grained models away from the defects. Quasicontinuum methods utilize a strain energy density derived from the Cauchy-Born rule for the coarse-grained model. Several quasicontinuum methods have been proposed to couple the atomistic model with the Cauchy-Born strain energy density. The quasinonlocal (QNL) coupling method is easy to implement and achieves a reasonably accurate coupling for short-range interactions. In this paper we give a new formulation of the QNL method in one space dimension that allows its extension to arbitrary finite-range interactions. We also give an analysis of the stability and accuracy of a linearization of our generalized QNL method that holds for strains up to lattice instabilities.