Analysis of blended atomistic/continuum hybrid methods
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Abstract: We present a comprehensive error analysis of two prototypical atomistic-to-continuum coupling methods of blending type: the energy-based and the force-based quasicontinuum methods. Our results are valid in two and three dimensions, for finite range many-body interactions (e.g., EAM type), and in the presence of lattice defects (we consider point defects and dislocations). The two key ingredients in the analysis are (i) new force and energy consistency error estimates; and (ii) a new technique for proving energy norm stability of a/c couplings that requires only the assumption that the exact atomistic solution is a stable equilibrium.
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- Formulation and optimization of the energy-based blended quasicontinuum method
- Sharp stability estimates for the force-based quasicontinuum approximation of homogeneous tensile deformation
Cites work
- scientific article; zbMATH DE number 3596197 (Why is no real title available?)
- scientific article; zbMATH DE number 1227077 (Why is no real title available?)
- scientific article; zbMATH DE number 911319 (Why is no real title available?)
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Cited in
(36)- Sharp uniform convergence rate of the supercell approximation of a crystalline defect
- Atomistic/continuum blending with ghost force correction
- Analysis of patch-test consistent atomistic-to-continuum coupling with higher-order finite elements
- Accuracy of quasicontinuum approximations near instabilities
- A posteriori error estimates for adaptive QM/MM coupling methods
- The atomistic-continuum hybrid taxonomy and the hybrid-hybrid approach
- Adaptive multigrid strategy for geometry optimization of large-scale three dimensional molecular mechanics
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- Approximation of crystalline defects at finite temperature
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- Error analysis for momentum conservation in atomic-continuum coupled model
- Analysis of blended atomistic/continuum hybrid methods
- A posteriori error estimation and adaptive algorithm for atomistic/continuum coupling in two dimensions
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- There is no pointwise consistent quasicontinuum energy
- Discrete atomic and smeared continuum modelling for static analysis
- Formulation and optimization of the energy-based blended quasicontinuum method
- Analysis of boundary conditions for crystal defect atomistic simulations
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- A theoretical case study of the generalization of machine-learned potentials
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- Analysis of a prototypical multiscale method coupling atomistic and continuum mechanics: the convex case
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- Blended force-based atomistic-continuum coupling method for the model adaptivity of a Frenkel-Kontorova model
- Sharp stability estimates for the force-based quasicontinuum approximation of homogeneous tensile deformation
- Thermodynamic limit of the transition rate of a crystalline defect
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