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Binary cluster structure optimizing method based on simulated annealing optimization algorithm

An optimization algorithm and simulated annealing technology, applied in computing, computing models, biological models, etc., can solve problems such as low algorithm efficiency, difficulty in finding the optimal structure, and positional isomerism

Active Publication Date: 2018-01-09
ANQING NORMAL UNIV
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Problems solved by technology

Compared with the geometric configuration isomerism in the single atom type cluster, the positional isomerism in the binary cluster is caused by the difference in the relative positions of different types of atoms.
The simultaneous existence of the two makes it extremely difficult to find the optimal structure, and it is easy to fall into the local optimal search space of different configurations, and the algorithm generally has the disadvantage of low efficiency

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  • Binary cluster structure optimizing method based on simulated annealing optimization algorithm
  • Binary cluster structure optimizing method based on simulated annealing optimization algorithm
  • Binary cluster structure optimizing method based on simulated annealing optimization algorithm

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Embodiment Construction

[0025] This embodiment is a method based on the simulated annealing optimization algorithm for binary cluster structure optimization. For the workflow, refer to figure 1 shown.

[0026] Binary Lennard-Jones cluster A n B m (n+m<30) structural optimization as an example, the specific implementation steps are:

[0027] (1) Set the initial temperature T max = 3.0, design annealing schedule: T k =T max *exp[-1.5*(k / K) 0.25 ]; where k is the number of iterations, K=20.

[0028] (2) Generate an initial structure library. At a radius R=σ AB [(3*(n+m)) / (4π)] 1 / 3 (σ AB The coordinates of the initial structure are randomly generated in the sphere (n is the number of A-type atoms, m is the number of B-type atoms), and randomly select n A-types from these n+m coordinates atoms, the rest are B-type atoms. Randomly generate M initial structures. The energy value of each individual in the structure library is calculated according to the interaction between the atoms of the binar...

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Abstract

The invention discloses a binary cluster structure optimizing method based on a simulated annealing optimization algorithm. The method includes that step-by-step cooling of the solid annealing processis simulated to reach a lowest energy state so as to acquire a binary cluster global most stable structure; search space of the algorithm is effectively expanded by disturbing operation based on an annealing progress table; aiming at the problem that geometric structural isomer exists in binary cluster and the problem of position isomerism caused by difference in relative position of atoms different in type, a binary dynamic lattice point search method is adopted in the algorithm, so that speed at which one state is changed into another state during simulated annealing, a geometric structurewhich is more stable is acquired, and a local iteration search algorithm is utilized to solve the problem of position isomerism. A binary Lennard-Jones cluster potential function is taken as an evaluation function of the optimization algorithm, and efficiency of the algorithm is improved by combining global search of the simulated annealing algorithm, high-efficiency lattice point search and localiteration search so as to acquire a most stable binary cluster structure.

Description

technical field [0001] The invention relates to a binary cluster structure optimization method based on a simulated annealing optimization algorithm. Background technique [0002] Binary alloy clusters have attracted extensive research enthusiasm in fundamental science and applications in many fields such as catalysis, optics, and electricity. These properties are closely related to the geometric structure of binary clusters. Therefore, determining its stable geometric configuration is the first condition for studying special properties. However, determining the most stable structure of binary clusters is a daunting task. Algorithms such as Genetic Algorithm (GA), Basin-hopping Algorithm (BH), Adaptive Immune Optimization Algorithm (AIOA) have been designed and used in the research of structure optimization of single atom type clusters. Compared with the only geometric configuration isomerism in single atom type clusters, there is positional isomerism in binary clusters du...

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F17/50G06N3/00
Inventor 吴夏
Owner ANQING NORMAL UNIV
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