Analysis of blended atomistic/continuum hybrid methods

DOI10.1007/s00211-015-0772-zzbMath1354.82014arXiv1404.4878OpenAlexW1564272409MaRDI QIDQ315710

Xingjie Helen Li, Alexander V. Shapeev, Brian van Koten, Christoph Ortner

Publication date: 22 September 2016

Published in: Numerische Mathematik (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1404.4878

zbMATH Keywords

quasi-continuum methodblendingatomistic modelscoarse grainingatomistic-to-continuum (a/c) coupling

Mathematics Subject Classification ID

Finite element methods applied to problems in solid mechanics (74S05) Continuum models (systems of particles, etc.) arising in equilibrium statistical mechanics (82B21) Molecular, statistical, and kinetic theories in solid mechanics (74A25)

Related Items (17)

Force-based atomistic/continuum blending for multilattices ⋮ A Posteriori Error Estimation and Adaptive Algorithm for Atomistic/Continuum Coupling in Two Dimensions ⋮ Analysis of blended atomistic/continuum hybrid methods ⋮ Analysis of boundary conditions for crystal defect atomistic simulations ⋮ Efficient a posteriori error control of a concurrent multiscale method with sharp interface for crystalline defects ⋮ A theoretical case study of the generalization of machine-learned potentials ⋮ Adaptive multigrid strategy for geometry optimization of large-scale three dimensional molecular mechanics ⋮ Approximation of Crystalline Defects at Finite Temperature ⋮ Thermodynamic limit of the transition rate of a crystalline defect ⋮ 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 ⋮ Atomistic/Continuum Blending with Ghost Force Correction ⋮ Analysis of an optimization-based atomistic-to-continuum coupling method for point defects ⋮ Cauchy–Born strain energy density for coupled incommensurate elastic chains ⋮ Sharp Uniform Convergence Rate of the Supercell Approximation of a Crystalline Defect ⋮ Geometry equilibration of crystalline defects in quantum and atomistic descriptions ⋮ A Posteriori Error Estimates for Adaptive QM/MM Coupling Methods

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