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

DOI10.1134/S0040577916040139MaRDI QIDQ2628909zbMATH OpenFDO

Authors M. M. Stepanova, K. S. Shefov, S. Yu. Slavyanov

Publication date 19 July 2016

Published in Theoretical and Mathematical Physics (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1134/S0040577916040139

zbMATH Keywords

chemically reactive systemglobal extremum searchinteraction potentialmolecular dynamicsparameter optimizationreactive force field

Mathematics Subject Classification ID

Quantum algorithms and complexity in the theory of computing (68Q12) Reaction effects in flows (76V05) Quantum computation (81P68) Atomic physics (81V45) Many-body theory; quantum Hall effect (81V70)

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Cites work

• A scalable parallel algorithm for large-scale reactive force-field molecular dynamics simulations
• scientific article; zbMATH DE number 4091337 (Why is no real title available?)
• scientific article; zbMATH DE number 3718485 (Why is no real title available?)
• Numerical recipes in C++. The art of scientific computing
• On the convergence of the index algorithm in problems of conditional global optimization with -reserved solutions.

Cited in

(1)

• Automated parameterization of intermolecular pair potentials using global optimization techniques

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