CH4 - CH3D (Methane - Methane-d)

Dymond, J. H.; Marsh, Kenneth N.; Wilhoit, R. C.

doi:10.1007/10754889_10

Cited by 1 publication

(1 citation statement)

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“… 3 Such predictions require a potential energy surface (PES), which is usually obtained by interpolating ab initio calculations of the molecular interactions and a method to convert this PES into macroscopic predictions. Though virial equations of state 4 can predict properties of gases, molecular simulation 5 , 6 is required for liquid and solid properties. For a simulation to achieve quantitative accuracy, it requires a potential that makes predictions of ab initio quality of the underlying microscopic interactions.…”

Section: Introductionmentioning

confidence: 99%

Parallel Implementation of Nonadditive Gaussian Process Potentials for Monte Carlo Simulations

Broad

Wheatley

Graham

2023

J. Chem. Theory Comput.

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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 and triplets between processes is general to all potentials. Results are presented for a simulation box of argon, including full box and atom displacement calculations, which are relevant to Monte Carlo simulation. Data on speed-up are presented for up to 120 processes across four nodes. A 4-fold speed-up is observed over five processes, extending to 20-fold over 40 processes and 30-fold over 120 processes.

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