All Outputs (2)

Four-Body Nonadditive Potential Energy Surface and the Fourth Virial Coefficient of Helium (2023)
Journal Article
Wheatley, R. J., Garberoglio, G., & Harvey, A. H. (2023). Four-Body Nonadditive Potential Energy Surface and the Fourth Virial Coefficient of Helium. Journal of Chemical and Engineering Data, 68(12), 3257-3264. https://doi.org/10.1021/acs.jced.3c00578

The four-body nonadditive contribution to the energy of four helium atoms is calculated and fitted for all geometries for which the internuclear distances exceed a small minimum value. The interpolation uses an active learning approach based on Gauss... Read More about Four-Body Nonadditive Potential Energy Surface and the Fourth Virial Coefficient of Helium.

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.