Open AccessGlobal geometry optimization of water clusters (H2O)n≤14)using a single-parent genetic algorithm
Author(s) -
Zhang Su_Ling,
Hongshan Chen,
Song Yan,
Yin Yue-hong
Publication year - 2007
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.56.2553
Subject(s) - cluster (spacecraft) , genetic algorithm , algorithm , energy minimization , energy (signal processing) , global optimization , surface (topology) , water cluster , materials science , molecule , computer science , geometry , physics , mathematics , mathematical optimization , hydrogen bond , quantum mechanics , programming language
A single-parent genetic algorithm (SPGA) is developed from the traditional genetic algorithm to optimize cluster structures. Two mutation operators are used to find the global minimum on the potential surface. The algorithm for optimizing the structure of molecule clusters is proposed. Combined with the TIP3P potential energy, the structures of water clusters (H2O)n(n≤14) is studied using SPGA. The stable structures obtained are in complete agreement with the reported results obtained theoretically and experimentally. The calculation results show that SPGA is an efficient and reliable method to find the global minimum structure of molecular clusters.