Quasicontinuum Coupling for a Field-Based Interaction Potential

We consider an atomistic interaction potential in one dimension given through a minimization problem, which gives rise to a field. The forces on atoms are in this case given by local expressions involving this field. A convenient feature of this model is the existence of a weak formulation for the forces, which provides a natural connection point for the coupling with a continuum model. We suggest Quasicontinuum-like coupling mechanisms that are based on a decomposition of the domain into an atomistic and a continuum region. In the continuum region we use an approximation based on the Cauchy–Born rule. In the atomistic subdomain a version of the atomistic model with Dirichlet boundary conditions is applied. Special attention has to be paid to the dependence of the atomistic subproblem on the boundary and the boundary conditions. Applying concepts from nonlinear analysis we show existence and convergence of solutions to the Quasicontinuum approximation.