A random tunneling algorithm for the structural optimization problem

文献情報

出版日 2002-08-28

DOI 10.1039/B206251H

インパクトファクター 3.676

著者

Haiyan Jiang, Wensheng Cai, Xueguang Shao

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要旨

Based on the concept of subenergy transformation and the terminal repeller in the terminal repeller unconstrained subenergy tunneling (TRUST) algorithm, a global optimization algorithm, called the random tunneling algorithm (RTA), is proposed. RTA is a two-phase optimization method in which a global phase is carried out by random tunneling and a local phase by gradient optimization with the BFGS method. In RTA, the population of start points is generated randomly, and the similarity checking is performed during the cycles of the two phases. RTA was compared with other well-known stochastic methods in the optimization of the standard test functions. The potential energy function of Lennard-Jones clusters was also selected as an instance to investigate the performance of the RTA in high-dimensional optimization. All the global minima of LJ clusters containing up to 100 atoms were successfully located. The results indicate that RTA may be a good tool for the structural optimization problem.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

A random tunneling algorithm for the structural optimization problem

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