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Teoreticheskaya i Matematicheskaya Fizika, 2016, Volume 187, Number 1, Pages 177–194
DOI: https://doi.org/10.4213/tmf9159 (Mi tmf9159) 		 
This article is cited in 1 scientific paper (total in 1 paper)

Multifactorial global search algorithm in the problem of optimizing a reactive force field

M. M. Stepanovaa, K. S. Shefovab, S. Yu. Slavyanova

a St. Petersburg State University, St. Petersburg, Russia
b Oracle Development SPB, St. Petersburg, Russia
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DOI: https://doi.org/10.4213/tmf9159
Abstract: We present a new multifactorial global search algorithm (MGSA) and check the operability of the algorithm on the Michalewicz and Rastrigin functions. We discuss the choice of an objective function and additional search criteria in the context of the problem of reactive force field (ReaxFF) optimization and study the ranking of the ReaxFF parameters together with their impact on the objective function.
Keywords: molecular dynamics, interaction potential, chemically reactive system, reactive force field, parameter optimization, global extremum search.
Received: 01.02.2016
English version:
Theoretical and Mathematical Physics, 2016, Volume 187, Issue 1, Pages 603–617
DOI: https://doi.org/10.1134/S0040577916040139
Bibliographic databases:
Document Type: Article
Language: Russian
Citation: M. M. Stepanova, K. S. Shefov, S. Yu. Slavyanov, “Multifactorial global search algorithm in the problem of optimizing a reactive force field”, TMF, 187:1 (2016), 177–194; Theoret. and Math. Phys., 187:1 (2016), 603–617
Citation in format AMSBIB
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    • This publication is cited in the following 1 articles:
    Citing articles in Google Scholar: Russian citations, English citations
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