Adaptive multigrid strategy for geometry optimization of large-scale three dimensional molecular mechanics
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Publication:6158095
DOI10.1016/J.JCP.2023.112113arXiv2105.02672MaRDI QIDQ6158095FDOQ6158095
Authors: Kejie Fu, Mingjie Liao, Yangshuai Wang, Jianjun Chen, Lei Zhang 
Publication date: 31 May 2023
Published in: Journal of Computational Physics (Search for Journal in Brave)
Abstract: 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 atoms.
Full work available at URL: https://arxiv.org/abs/2105.02672
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