2021/05/06 by Kejie Fu, Mingjie Liao, Fu, Kejie +7 · 2 citations
Computer Science · Engineering · Materials Science · #Block Copolymer Self-Assembly #Computational Physics (physics.comp-ph) #Enhanced Oil Recovery Techniques #FOS: Mathematics #FOS: Physical sciences #Optimization and Control (math.OC) #Parallel Computing and Optimization Techniques
paper · pdf · doi:10.48550/arxiv.2105.02672
openalex publication_date 2021/05/06 · openalex created_date 2022/08/23 · openalex updated_date 2026/07/28
In this paper, we present an efficient adaptive multigrid strategy for the geometry optimization of large-scale three dimensional molecular mechanics. The resulting method can achieve significantly reduced complexity by exploiting the intrinsic low-rank property of the material configurations and by combining the state-of-the-art adaptive techniques with the hierarchical structure of multigrid algorithms. To be more precise, we develop a oneway multigrid method with adaptive atomistic/continuum (a/c) coupling, e.g., blended ghost force correction (BGFC) approximations with gradient-based a posteriori error estimators on the coarse levels. We utilize state-of-the-art 3D mesh generation techniques to effectively implement the method. For 3D crystalline defects, such as vacancies, micro-cracks and dislocations, compared with brute-force optimization, complexity with superior rates can be observed numerically, and the strategy has a five-fold acceleration in terms of CPU time for systems with 108 atoms.