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A graph‐based short‐cut to low‐energy structures
Author(s) -
Dieterich Johannes M.,
Hartke Bernd
Publication year - 2014
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23669
Subject(s) - cluster (spacecraft) , computer science , graph , class (philosophy) , power graph analysis , theoretical computer science , artificial intelligence , programming language
A new graph‐based move class for global optimization of cluster structures is presented. Its performance and efficiency is analyzed for water clusters (H 2 O) n , n = 24, 61. This analysis indicates superior basin exploitation capabilities of the new move class for large clusters, compared to traditional moves. © 2014 Wiley Periodicals, Inc.
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