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Argon atom cluster structure optimization technology based on Memetic algorithm

A technology of argon atom clusters and atoms, applied in the field of molecular structure and intelligent optimization, can solve problems such as easy to fall into local minimum, poor optimization effect, slow convergence speed, etc., to improve optimization search efficiency, efficient search ability, and fast convergence Effect

Inactive Publication Date: 2015-08-26
JIANGNAN UNIV
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  • Abstract
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Problems solved by technology

However, these algorithms have disadvantages such as slow convergence speed, easy to fall into local minimum, and poor optimization effect for larger atomic cluster systems.

Method used

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  • Argon atom cluster structure optimization technology based on Memetic algorithm
  • Argon atom cluster structure optimization technology based on Memetic algorithm
  • Argon atom cluster structure optimization technology based on Memetic algorithm

Examples

Experimental program
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Embodiment

[0022] Example: clustering Ar with argon atoms n (n=3~30) structure optimization as an example, the population size M=20, the maximum evolution algebra K max =7.

[0023] The working process of the inventive method is as figure 1 As shown, the specific implementation method can be divided into the following steps:

[0024] (1) Coding. The atomic variable solution space in the atomic cluster [-2 2] D The feasible solution data of is expressed as floating-point string structure data of the search space, where D represents the dimensionality of the solution space, and different combinations of these string structure data form different feasible solutions.

[0025] (2) Generate the initial population. According to the number of atoms n (n=3~30) of different argon atom clusters, determine the solution space dimension D=3n, set the search population size M=20, and take the hybridization probability p c =0.95, mutation probability p v =0.1, randomly generate M initial individu...

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Abstract

The invention discloses an argon atom cluster structure optimization technology based on a Memetic algorithm. The breadth advantage of group algorithm search and the depth advantage of a local search algorithm are combined, Lennard-Jones potential energy is taken as an evaluation function of an optimization algorithm, the diversity of particles is increased through cross and variation of individuals, the optimization search efficiency is improved by using preferential selection and local search of the individuals, performance in aspects of computation complexity, rapid convergence, the global situation and the like are considered comprehensively, and the global optimum stable structure of an atom cluster is obtained.

Description

technical field [0001] The invention relates to the fields of molecular structure and intelligent optimization, in particular to an argon atom cluster structure optimization technology based on a Memetic algorithm. Background technique [0002] Argon clusters are relatively stable microcosmic and submicrocosmic systems composed of several or even thousands of atoms, molecules or ions through physical or chemical bonding. Many properties of clusters depend on their stable structures, and the research on the stable structures of atomic clusters is a frontier research topic at home and abroad. The most stable structure of an atomic cluster is generally the geometry with the lowest potential energy. Therefore, the key to solving the steady-state structure problem of atomic clusters is how to find the lowest potential energy state by searching the potential energy surface. At present, people have used genetic algorithm and improved particle swarm optimization algorithm to optim...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F17/30
Inventor 楼旭阳
Owner JIANGNAN UNIV
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