A Graph-Based Short-Cut to Low-Energy Structures.

Dieterich, Johannes M. and Hartke, Bernd (2014) A Graph-Based Short-Cut to Low-Energy Structures. Journal of Computational Chemistry, 35 (22). pp. 1618-1620. DOI 10.1002/jcc.23669.

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A new graph-based move class for global optimization of cluster structures is presented. Its performance and efficiency is analyzed for water clusters (H2O)(n), n = 24, 61. This analysis indicates superior basin exploitation capabilities of the new move class for large clusters, compared to traditional moves. (C) 2014 Wiley Periodicals, Inc.

Document Type: Article
Additional Information: Times Cited: 0 0
Keywords: global optimization directed mutation genetic algorithms graph‐based water cluster optimization
Research affiliation: Kiel University
Kiel University > Kiel Marine Science
OceanRep > The Future Ocean - Cluster of Excellence
Refereed: Yes
Open Access Journal?: No
DOI etc.: 10.1002/jcc.23669
ISSN: 0192-8651
Projects: Future Ocean
Date Deposited: 30 Mar 2015 12:09
Last Modified: 23 Sep 2019 19:32
URI: http://oceanrep.geomar.de/id/eprint/27474

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