Gaussian process models of potential energy surfaces with boundary optimization
(2021)
Journal Article
Broad, J., Preston, S., Wheatley, R. J., & Graham, R. S. (2021). Gaussian process models of potential energy surfaces with boundary optimization. Journal of Chemical Physics, 155(14), Article 144106. https://doi.org/10.1063/5.0063534
A strategy is outlined to reduce the number of training points required to model intermolecular potentials using Gaussian processes, without reducing accuracy. An asymptotic function is used at a long range, and the crossover distance between this mo... Read More about Gaussian process models of potential energy surfaces with boundary optimization.