Coupling methods for continuum model with molecular model

Abstract

Coupling methods for continuum models with molecular models are developed. Two methods are studied here: an overlapping domain decomposition method, which has overlapping domain, and an edge-to-edge decomposition method, which has an interface between two models. These two methods enforce the compatibility on the overlapping domain or interface nodes/atoms by the Lagrange multiplier method or the augmented Lagrangian method. 1