scholarly journals Global geometry optimization of water clusters (H2O)n≤14)using a single-parent genetic algorithm

2007 ◽  
Vol 56 (5) ◽  
pp. 2553
Author(s):  
Zhang Su_Ling ◽  
Chen Hong_Shan ◽  
Song Yan ◽  
Yin Yue_Hong
Keyword(s):  
Genetic Algorithm ◽  
Water Clusters ◽  
Geometry Optimization ◽  
Single Parent ◽  
Global Geometry

Global geometry optimization of (Ar)n and B(Ar)n clusters using a modified genetic algorithm

1996 ◽  
Vol 104 (7) ◽  
pp. 2684-2691 ◽  
Author(s):  
Susan K. Gregurick ◽  
Millard H. Alexander ◽  
Bernd Hartke
Keyword(s):  
Genetic Algorithm ◽  
Geometry Optimization ◽  
Global Geometry ◽  
Modified Genetic Algorithm

Global Geometry Optimization of Molecular Clusters: TIP4P Water

2000 ◽  
Vol 214 (9) ◽  
Author(s):  
B. Hartke
Keyword(s):  
Structural Transition ◽  
Water Clusters ◽  
Geometry Optimization ◽  
Molecular Clusters ◽  
Atomic Clusters ◽  
Water Molecules ◽  
Global Geometry ◽  
Global Cluster ◽  
Cluster Geometry ◽  
Cluster Geometry Optimization

In this paper, we present an extension of our phenotype algorithm for global cluster geometry optimization from atomic clusters to the more difficult molecular clusters. A successful application to the benchmark case of TIP4P water clusters shows that the new method is at least as good as one of the best methods in the literature so far. We point out why the TIP4P water cluster system starts to become very complicated beyond twenty water molecules and follow the traces of a beginning structural transition from clusters with all water molecules at the surface to clathrate-like cages with a truly interior water molecule.

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