Coupling methods for continuum model with molecular model

Ted Belytschko and Shaoping Xiao

International Journal for Multiscale Computational Engineering, 1(1), 115-126


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 as 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.

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