Atomistic/continuum blending with ghost force correction
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Stability and convergence of numerical methods for boundary value problems involving PDEs (65N12) Error bounds for boundary value problems involving PDEs (65N15) Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs (65N30) Atomic physics (81V45) Dynamic continuum models (systems of particles, etc.) in time-dependent statistical mechanics (82C21) Statistical mechanics of crystals (82D25)
Abstract: We combine the ideas of atomistic/continuum energy blending and ghost force correction to obtain an energy-based atomistic/continuum coupling scheme which has, for a range of benchmark problems, the same convergence rates as optimal force-based coupling schemes. We present the construction of this new scheme, numerical results exploring its accuracy in comparison with established schemes, as well as a rigorous error analysis for an instructive special case.
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Cites work
- A bridging domain method for coupling continua with molecular dynamics
- A priori error analysis of two force-based atomistic/continuum models of a periodic chain
- An adaptive finite element approach to atomic-scale mechanics. -- The quasicontinuum method
- An optimization-based atomistic-to-continuum coupling method
- Analysis of a force-based quasicontinuum approximation
- Analysis of an energy-based atomistic/continuum approximation of a vacancy in the 2D triangular lattice
- Analysis of blended atomistic/continuum hybrid methods
- Analysis of boundary conditions for crystal defect atomistic simulations
- Analysis of energy-based blended quasi-continuum approximations
- Atomistic-to-continuum coupling
- Cauchy-Born rule and the stability of crystalline solids: Static problems
- Construction and sharp consistency estimates for atomistic/continuum coupling methods with general interfaces: a two-dimensional model problem
- Convergence of a Force-Based Hybrid Method in Three Dimensions
- Energy-based atomistic-to-continuum coupling without ghost forces
- Formulation and optimization of the energy-based blended quasicontinuum method
- Quasi-Interpolation and A Posteriori Error Analysis in Finite Element Methods
- Stability, instability, and error of the force-based quasicontinuum approximation
- The role of the patch test in 2D atomistic-to-continuum coupling methods
- Theory-based benchmarking of the blended force-based quasicontinuum method
Cited in
(20)- Analysis of an optimization-based atomistic-to-continuum coupling method for point defects
- Consistent energy-based atomistic/continuum coupling for two-body potentials in one and two dimensions
- Blending Methods for Coupling Atomistic and Continuum Models
- Ghost forces and spurious effects in atomic-to-continuum coupling methods by the Arlequin approach
- A posteriori error estimation and adaptive algorithm for atomistic/continuum coupling in two dimensions
- Analysis of boundary conditions for crystal defect atomistic simulations
- On Atomistic-to-Continuum Coupling by Blending
- Formulation and optimization of the energy-based blended quasicontinuum method
- A posteriori error estimate and adaptive mesh refinement algorithm for atomistic/continuum coupling with finite range interactions in two dimensions
- Blended ghost force correction method for 3D crystalline defects
- Geometry equilibration of crystalline defects in quantum and atomistic descriptions
- On atomistic-to-continuum couplings without ghost forces in three dimensions
- A Framework for a Generalization Analysis of Machine-Learned Interatomic Potentials
- Efficient a posteriori error control of a concurrent multiscale method with sharp interface for crystalline defects
- QM/MM Methods for Crystalline Defects. Part 3: Machine-Learned MM Models
- A theoretical case study of the generalization of machine-learned potentials
- Adaptive multigrid strategy for geometry optimization of large-scale three dimensional molecular mechanics
- A one-dimensional symmetric-force-based blending method for atomistic-to-continuum coupling
- A posteriori analysis and adaptive algorithms for blended type atomistic-to-continuum coupling with higher-order finite elements
- Adaptive quasicontinuum methods and simulations for crystal defects with a theory based unified a posteriori error estimate
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