Volume 28, Issue 3
Accelerated Molecular Statics Based on Atomic Inertia Effect

Fei Shuang, Pan Xiao, Yilong Bai & Fujiu Ke

Commun. Comput. Phys., 28 (2020), pp. 1019-1037.

Published online: 2020-07

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  • Abstract

Molecular statics (MS) based on energy minimization serves as a useful simulation technique to study mechanical behaviors and structures at atomic level. The efficiency of MS, however, still remains a challenge due to the complexity of mathematical optimization in large dimensions. In this paper, the Inertia Accelerated Molecular Statics (IAMS) method is proposed to improve computational efficiency in MS simulations. The core idea of IAMS is to let atoms move to meta positions very close to their final equilibrium positions before minimization starts at a specific loading step. It is done by self-learning from historical movements (atomic inertia effect) without knowledge of external loadings. Examples with various configurations and loading conditions indicate that IAMS can effectively improve efficiency without loss of fidelity. In the simulation of three-point bending of nanopillar, IAMS shows efficiency improvement of up to 23 times in comparison with original MS. Particularly, the size-independent efficiency improvement makes IAMS more attractive for large-scale simulations. As a simple yet efficient method, IAMS also sheds light on improving the efficiency of other energy minimization-based methods.

  • Keywords

Molecular statics, energy minimization, local optimization, efficiency improvement.

  • AMS Subject Headings

74G65, 74A25, 74S30

  • Copyright

COPYRIGHT: © Global Science Press

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@Article{CiCP-28-1019, author = {Fei Shuang , and Pan Xiao , and Yilong Bai , and Fujiu Ke , }, title = {Accelerated Molecular Statics Based on Atomic Inertia Effect}, journal = {Communications in Computational Physics}, year = {2020}, volume = {28}, number = {3}, pages = {1019--1037}, abstract = {

Molecular statics (MS) based on energy minimization serves as a useful simulation technique to study mechanical behaviors and structures at atomic level. The efficiency of MS, however, still remains a challenge due to the complexity of mathematical optimization in large dimensions. In this paper, the Inertia Accelerated Molecular Statics (IAMS) method is proposed to improve computational efficiency in MS simulations. The core idea of IAMS is to let atoms move to meta positions very close to their final equilibrium positions before minimization starts at a specific loading step. It is done by self-learning from historical movements (atomic inertia effect) without knowledge of external loadings. Examples with various configurations and loading conditions indicate that IAMS can effectively improve efficiency without loss of fidelity. In the simulation of three-point bending of nanopillar, IAMS shows efficiency improvement of up to 23 times in comparison with original MS. Particularly, the size-independent efficiency improvement makes IAMS more attractive for large-scale simulations. As a simple yet efficient method, IAMS also sheds light on improving the efficiency of other energy minimization-based methods.

}, issn = {1991-7120}, doi = {https://doi.org/10.4208/cicp.OA-2019-0157}, url = {http://global-sci.org/intro/article_detail/cicp/17674.html} }
TY - JOUR T1 - Accelerated Molecular Statics Based on Atomic Inertia Effect AU - Fei Shuang , AU - Pan Xiao , AU - Yilong Bai , AU - Fujiu Ke , JO - Communications in Computational Physics VL - 3 SP - 1019 EP - 1037 PY - 2020 DA - 2020/07 SN - 28 DO - http://doi.org/10.4208/cicp.OA-2019-0157 UR - https://global-sci.org/intro/article_detail/cicp/17674.html KW - Molecular statics, energy minimization, local optimization, efficiency improvement. AB -

Molecular statics (MS) based on energy minimization serves as a useful simulation technique to study mechanical behaviors and structures at atomic level. The efficiency of MS, however, still remains a challenge due to the complexity of mathematical optimization in large dimensions. In this paper, the Inertia Accelerated Molecular Statics (IAMS) method is proposed to improve computational efficiency in MS simulations. The core idea of IAMS is to let atoms move to meta positions very close to their final equilibrium positions before minimization starts at a specific loading step. It is done by self-learning from historical movements (atomic inertia effect) without knowledge of external loadings. Examples with various configurations and loading conditions indicate that IAMS can effectively improve efficiency without loss of fidelity. In the simulation of three-point bending of nanopillar, IAMS shows efficiency improvement of up to 23 times in comparison with original MS. Particularly, the size-independent efficiency improvement makes IAMS more attractive for large-scale simulations. As a simple yet efficient method, IAMS also sheds light on improving the efficiency of other energy minimization-based methods.

Fei Shuang, Pan Xiao, Yilong Bai & Fujiu Ke. (2020). Accelerated Molecular Statics Based on Atomic Inertia Effect. Communications in Computational Physics. 28 (3). 1019-1037. doi:10.4208/cicp.OA-2019-0157
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