Atomistic/Continuum Blending with Ghost Force Correction

DOI10.1137/15M1020241zbMath1457.65209arXiv1407.0053MaRDI QIDQ2790086

Lei Zhang, Christoph Ortner

Publication date: 2 March 2016

Published in: SIAM Journal on Scientific Computing (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1407.0053

zbMATH Keywords

quasi-continuum methodblendingatomistic modelscoarse grainingatomistic-to-continuum coupling

Mathematics Subject Classification ID

Statistical mechanics of crystals (82D25) Error bounds for boundary value problems involving PDEs (65N15) Stability and convergence of numerical methods for boundary value problems involving PDEs (65N12) Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs (65N30) Dynamic continuum models (systems of particles, etc.) in time-dependent statistical mechanics (82C21) Atomic physics (81V45)

Related Items

A Posteriori Error Estimation and Adaptive Algorithm for Atomistic/Continuum Coupling in Two Dimensions, Analysis of boundary conditions for crystal defect atomistic simulations, 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 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, Analysis of an optimization-based atomistic-to-continuum coupling method for point defects, Geometry equilibration of crystalline defects in quantum and atomistic descriptions

Cites Work

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