A posteriori error estimation and adaptive algorithm for atomistic/continuum coupling in two dimensions
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Publication:3174767
a posteriori error estimateatomistic modelsadaptive algorithmcoarse grainingatomistic-to-continuum coupling
A priori estimates in context of PDEs (35B45) Stability and convergence of numerical methods for boundary value problems involving PDEs (65N12) Error bounds for boundary value problems involving PDEs (65N15) Mesh generation, refinement, and adaptive methods for boundary value problems involving PDEs (65N50) Statistical mechanics of crystals (82D25) Statics (70C20)
Abstract: Atomistic/continuum coupling methods aim to achieve optimal balance between accuracy and efficiency. Adaptivity is the key for the efficient implementation of such methods. In this paper, we carry out a rigorous a posteriori analysis of the residual, the stability constant, and the error bound, for a consistent atomistic/continuum coupling method in 2D. We design and implement the corresponding adaptive mesh refinement algorithm, and the convergence rate with respect to degrees of freedom is optimal compare with a priori error estimates.
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Cited in
(13)- A posteriori error estimates for adaptive QM/MM coupling methods
- Adaptive multigrid strategy for geometry optimization of large-scale three dimensional molecular mechanics
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- The role of the patch test in 2D atomistic-to-continuum coupling methods
- Adaptive QM/MM coupling for crystalline defects
- Efficient a posteriori error control of a concurrent multiscale method with sharp interface for crystalline defects
- Atomistic-to-continuum coupling
- A new adaptive modeling strategy based on optimal control for atomic-to-continuum coupling simulations
- Analysis of the residual-type and the gradient recovery-type a posteriori error estimators for a consistent atomistic-to-continuum coupling method in one-dimension
- A posteriori error estimate and adaptivity for QM/MM models of crystalline defects
- An adaptive strategy for the control of modeling error in two-dimensional atomic-to-continuum coupling simulations
- A posteriori error control for three typical force-based atomistic-to-continuum coupling methods for an atomistic chain
- Analytical and numerical study of coupled atomistic-continuum methods for fluids
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