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Binary cluster structure optimization method based on simulated annealing optimization algorithm

An optimization algorithm and simulated annealing technology, applied in design optimization/simulation, calculation, calculation model, etc., can solve the problems of falling into the local optimal search space of different configurations, difficulty in finding the optimal structure, and low algorithm efficiency.

Active Publication Date: 2020-01-24
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

Method used

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

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Embodiment Construction

[0024] This embodiment is a method for binary cluster structure optimization based on simulated annealing optimization algorithm. Refer to the workflow figure 1 Shown.

[0025] Take the binary Lennard-Jones cluster A n B m Take the structural optimization of (n+m<30) as an example, the specific implementation steps are:

[0026] (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.

[0027] (2) Generate an initial structure library. At a radius of R=σ AB [(3*(n+m)) / (4π)] 1 / 3 (σ AB Is the distance between the nuclei of atoms A and B) randomly generate the coordinates of the initial structure in the sphere (n is the number of atoms of type A, m is the number of atoms of type B), and randomly select n types of A from these n+m coordinates Atoms, the rest are type B atoms. Randomly generate M initial structures. According to the interaction between atoms of the binary Lennard-Jones clu...

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Abstract

The invention discloses a binary cluster structure optimization method based on a simulated annealing optimization algorithm. In this method, the global most stable structure of binary clusters is obtained by simulating the solid annealing process and gradually cooling down to reach the lowest energy state. The perturbation operation based on the annealing schedule effectively expands the search space of the algorithm, aiming at the simultaneous existence of geometric structural isomers in binary clusters and the positional isomerism caused by differences in the relative positions of different types of atoms, The binary dynamic grid search method is used in the algorithm to speed up the change from one state to another in simulated annealing, and a more stable geometric structure is obtained. The local iterative search algorithm is also used to solve the position isomerism problem. The binary Lennard-Jones cluster potential function is used as the evaluation function of the optimization algorithm, and the efficiency of the algorithm is improved by combining the simulated annealing algorithm global search with high-performance grid search and local iterative search to obtain the most stable binary cluster 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] In many fields such as catalysis, optics, and electricity, binary alloy clusters have attracted extensive research enthusiasm in basic science and applications. 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 difficult task. At present, people have designed algorithms such as genetic algorithm (GA), basin-hopping algorithm (BH), adaptive immune optimization algorithm (AIOA) and other algorithms and used them in the structure optimization research of single atom type clusters. Compared with the geometrical configuration isomerism in single-atom clusters, binary clusters have the proble...

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G06F30/20G06N3/00
Inventor 吴夏
Owner ANQING NORMAL UNIV
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