Shift/collapse on neighbor list (SC-NBL): fast evaluation of dynamic many-body potentials in molecular dynamics simulations

DOI10.1016/J.CPC.2018.09.021OpenAlexW2896608850WikidataQ129106232 ScholiaQ129106232MaRDI QIDQ6101942

Manaschai Kunaseth, Aiichiro Nakano, Supa Hannongbua

Publication date: 5 May 2023

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.cpc.2018.09.021

zbMATH Keywords

performance optimizationneighbor listparallel molecular dynamics simulationdynamic many-body potentialsshift-collapse algorithm

Mathematics Subject Classification ID

Biology and other natural sciences (92-XX) Statistical mechanics, structure of matter (82-XX)

Cites Work

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• A scalable parallel algorithm for large-scale reactive force-field molecular dynamics simulations
• Zonal methods for the parallel execution of range-limited \(N\)-body simulations
• The Art of Molecular Dynamics Simulation

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