Larger water clusters with edges and corners on their way to ice: structural trends elucidated with an improved parallel evolutionary algorithm

The Journal of Physical Chemistry. a
Bernhard Bandow, Bernd Hartke

Abstract

For the difficult task of finding global minimum energy structures for molecular clusters of nontrivial size, we present a highly efficient parallel implementation of an evolutionary algorithm. By completely abandoning the traditional concept of generations and by replacing it with a less rigid pool concept, we have managed to eliminate serial bottlenecks completely and can operate the algorithm efficiently on an arbitrary number of parallel processes. Nevertheless, our new algorithm still realizes all of the main features of our old, successful implementation. First tests of the new algorithm are shown for the highly demanding problem of water clusters modeled by a potential with flexible, polarizable monomers (TTM2-F). For this problem, our new algorithm not only reproduces all of the global minima proposed previously in considerably less CPU time but also leads to improved proposals in several cases. These, in turn, qualitatively change our earlier predictions concerning the transitions from all-surface structures to cages with a single interior molecule, and from one to two interior molecules. Furthermore, we compare preliminary results up to n = 105 with locally optimized cuts from several ice modifications. This compariso...Continue Reading

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Citations

Jan 22, 2008·The Journal of Chemical Physics·Dhurba RaiRajeev K Pathak
Jan 22, 2009·The Journal of Chemical Physics·Bernd Hartke
May 24, 2013·The Journal of Chemical Physics·Sergey Kazachenko, Ajit J Thakkar
Jul 17, 2010·The Journal of Chemical Physics·Julián Gelman-ConstantinHoracio R Corti
Oct 17, 2009·The Journal of Chemical Physics·Lei MaBernd von Issendorff
Apr 17, 2009·The Journal of Chemical Physics·Sandro E SchönbornArtem R Oganov
May 3, 2014·The Journal of Chemical Physics·Julien BoulonJean-Marc L'Hermite
Oct 22, 2014·Journal of Molecular Modeling·Gul Afroz Meraj, Ajay Chaudhari
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Jan 16, 2016·The Journal of Physical Chemistry. a·Imre Bako, Istvan Mayer
Jul 16, 2013·Journal of Computational Chemistry·Henrik R LarssonBernd Hartke
Feb 2, 2011·Journal of Computational Chemistry·Johannes M Dieterich, Bernd Hartke
Jun 26, 2014·Journal of Computational Chemistry·Johannes M Dieterich, Bernd Hartke
Jun 19, 2015·Journal of Computational Chemistry·Mark DittnerBernd Hartke
Jul 3, 2015·Physical Chemistry Chemical Physics : PCCP·Ren-Jie LinJer-Lai Kuo
Apr 22, 2015·Physical Chemistry Chemical Physics : PCCP·Johannes M Dieterich, Bernd Hartke
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