Adaptive multigrid strategy for geometry optimization of large-scale three dimensional molecular mechanics

DOI10.1016/j.jcp.2023.112113arXiv2105.02672MaRDI QIDQ6158095

Lei Zhang, Yangshuai Wang, Kejie Fu, Jianjun Chen, Mingjie Liao

Publication date: 31 May 2023

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/2105.02672

zbMATH Keywords

adaptivitymultigridmolecular mechanicsgeometry optimizationatomistic/continuum coupling

Mathematics Subject Classification ID

Mathematical programming (90Cxx) Numerical methods for partial differential equations, boundary value problems (65Nxx) Applications of statistical mechanics to specific types of physical systems (82Dxx)

Related Items (1)

A theoretical case study of the generalization of machine-learned potentials

Cites Work

• Unnamed Item
• Unnamed Item
• Analysis of blended atomistic/continuum hybrid methods
• Analysis of boundary conditions for crystal defect atomistic simulations
• Formulation and optimization of the energy-based blended quasicontinuum method
• Cauchy-Born rule and the stability of crystalline solids: Static problems
• On the limited memory BFGS method for large scale optimization
• Tetrahedral mesh generation based on node insertion in crystal lattice arrangements and advancing-front-Delaunay triangulation
• An efficient multigrid strategy for large-scale molecular mechanics optimization
• The deal.II library, version 9.0
• Justification of the Cauchy-Born approximation of elastodynamics
• An adaptive finite element approach to atomic-scale mechanics. -- The quasicontinuum method
• Hierarchical modeling in the mechanics of materials
• Adaptive QM/MM coupling for crystalline defects
• Asymptotic expansion of the elastic far-field of a crystalline defect
• A quasicontinuum theory for the nonlinear mechanical response of general periodic truss lattices
• Atomistic/Continuum Blending with Ghost Force Correction
• Analysis of an optimization-based atomistic-to-continuum coupling method for point defects
• An Optimization-based Atomistic-to-Continuum Coupling Method
• Modeling Materials
• A Posteriori Error Estimation and Adaptive Algorithm for Atomistic/Continuum Coupling in Two Dimensions
• Algorithm 851
• deal.II—A general-purpose object-oriented finite element library
• A Line Search Multigrid Method for Large-Scale Nonlinear Optimization
• Recursive Trust-Region Methods for Multiscale Nonlinear Optimization
• Local Mesh Refinement Multilevel Techniques
• Fully Adaptive Multigrid Methods
• Multi-Level Adaptive Solutions to Boundary-Value Problems
• A multigrid approach to discretized optimization problems
• A Convergent Adaptive Algorithm for Poisson’s Equation
• A Posteriori Error Estimates for Adaptive QM/MM Coupling Methods
• 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
• TetGen, a Delaunay-Based Quality Tetrahedral Mesh Generator
• An Efficient Multigrid Method for Molecular Mechanics Modeling in Atomic Solids
• A Constrained Cauchy-Born Elasticity Accelerated Multigrid Method for Nanoindentation
• Atomistic-to-continuum coupling
• Adaptive Algebraic Multigrid

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