Parallel Implementation of Nonadditive Gaussian Process Potentials for Monte Carlo Simulations

[Image: see text] A strategy is presented to implement Gaussian process potentials in molecular simulations through parallel programming. Attention is focused on the three-body nonadditive energy, though all algorithms extend straightforwardly to the additive energy. The method to distribute pairs a...

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Detalles Bibliográficos
Autores principales: Broad, Jack, Wheatley, Richard J., Graham, Richard S.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10339671/
https://www.ncbi.nlm.nih.gov/pubmed/37368843
http://dx.doi.org/10.1021/acs.jctc.3c00113

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10339671/
https://www.ncbi.nlm.nih.gov/pubmed/37368843
http://dx.doi.org/10.1021/acs.jctc.3c00113

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