Interpolation of intermolecular potentials using Gaussian processes

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Interpolation of intermolecular potentials using Gaussian processes

A procedure is proposed to produce intermolecular potential energy surfaces from limited data. The procedure involves generation of geometrical configurations using a Latin hypercube design, with a maximin criterion, based on inverse internuclear distances. Gaussian processes are used to interpolate...

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Bibliographic Details
Main Authors:	Uteva, Elena, Graham, Richard Stuart, Wilkinson, Richard D., Wheatley, Richard J.
Format:	Article
Published:	American Institute of Physics Publishing 2017
Online Access:	https://eprints.nottingham.ac.uk/43469/

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