Parallel Implementation of Nonadditive Gaussian Process Potentials for Monte Carlo Simulations
(2023)
Journal Article
Broad, J., Wheatley, R. J., & Graham, R. S. (2023). Parallel Implementation of Nonadditive Gaussian Process Potentials for Monte Carlo Simulations. Journal of Chemical Theory and Computation, 19(13), 4322-4333. https://doi.org/10.1021/acs.jctc.3c00113
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.... Read More about Parallel Implementation of Nonadditive Gaussian Process Potentials for Monte Carlo Simulations.