A Posteriori Error Estimates for Energy-Based Quasicontinuum Approximations of a Periodic Chain
Provides rigorous error bounds for a specific atomistic/continuum coupling method, benefiting computational mechanics researchers working on multiscale simulations.
The authors developed a posteriori error estimates for the Consistent Energy-Based Quasicontinuum method, bounding the error in deformation gradient and total energy via residual and stability analysis, with numerical validation.
We present a posteriori error estimates for a recently developed atomistic/continuum coupling method, the Consistent Energy-Based QC Coupling method. The error estimate of the deformation gradient combines a residual estimate and an a posteriori stability analysis. The residual is decomposed into the residual due to the approximation of the stored energy and that due to the approximation of the external force, and are bounded in negative Sobolev norms. In addition, the error estimate of the total energy using the error estimate of the deformation gradient is also presented. Finally, numerical experiments are provided to illustrate our analysis.