Theory-based Benchmarking of the Blended Force-Based Quasicontinuum Method
arXiv:1304.1368 · doi:10.1016/j.cma.2013.10.007
Abstract
We formulate an atomistic-to-continuum coupling method based on blending atomistic and continuum forces. Our precise choice of blending mechanism is informed by theoretical predictions. We present a range of numerical experiments studying the accuracy of the scheme, focusing in particular on its stability. These experiments confirm and extend the theoretical predictions, and demonstrate a superior accuracy of B-QCF over energy-based blending schemes.
arXiv comment25 pages, color figures; some numerical experiments re-done
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Cited by in corpus (11)
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- Energy-Based Atomistic-to-Continuum Coupling Without Ghost Forces
- Analysis of Boundary Conditions for Crystal Defect Atomistic Simulations
- Adaptive coupling of a deep neural network potential to a classical force field
- (In-)Stability and Stabilisation of QNL-Type Atomistic-to-Continuum Coupling Methods
- Blended Ghost Force Correction Method for 3D Crystalline Defects
- Geometry Equilibration of Crystalline Defects in Quantum and Atomistic Descriptions
- Accuracy of computation of crystalline defects at finite temperature
- Analysis of Transition State Theory Rates upon Spatial Coarse-Graining
- An atomistic/continuum coupling method using enriched bases
- Analysis of an optimization-based atomistic-to-continuum coupling method for point defects