Efficient global optimization of reactive force-field parameters.

Dittner, Mark, Mueller, Julian, Aktulga, Hasan Metin and Hartke, Bernd (2015) Efficient global optimization of reactive force-field parameters. Journal of Computational Chemistry, 36 (20). pp. 1550-1561. DOI 10.1002/jcc.23966.

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Abstract

Reactive force fields make low-cost simulations of chemical reactions possible. However, optimizing them for a given chemical system is difficult and time-consuming. We present a high-performance implementation of global force-field parameter optimization, which delivers parameter sets of the same quality with much less effort and in far less time than before, and also offers excellent parallel scaling. We demonstrate these features with example applications targeting the ReaxFF force field. (c) 2015 Wiley Periodicals, Inc.

Document Type: Article
Additional Information: Times Cited: 1
Keywords: reactive force fields ReaxFF global optimization genetic algorithms
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.23966
ISSN: 0192-8651
Projects: Future Ocean
Date Deposited: 20 Oct 2016 10:55
Last Modified: 23 Sep 2019 21:11
URI: http://oceanrep.geomar.de/id/eprint/32452

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