Error Control for Molecular Statics Problems
TEXAS UNIV AT AUSTIN
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In this paper, we present an extension of goal-oriented error estimation and adaptation to the simulation of multi-scale problems of molecular statics. Computable error estimates for the quasicontinuum method are developed with respect to specific quantities of interest and an adaptive strategy based upon these estimates is proposed for error control. The theoretical results are illustrated on a nanoindentation problem in which the quantity of interest is the force acting on the indenter. The promising capability of such error estimates and adaptive procedure for the solution of multi-scale problems is demonstrated on numerical examples.
- Numerical Mathematics
- Atomic and Molecular Physics and Spectroscopy