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Uteva E, Graham RS, Wilkinson RD, et al. Interpolation of intermolecular potentials using Gaussian processes. J Chem Phys. 2017;147(16):161706doi: 10.1063/1.4986489.
Uteva, E., Graham, R. S., Wilkinson, R. D., & Wheatley, R. J. (2017). Interpolation of intermolecular potentials using Gaussian processes. The Journal of chemical physics, 147(16), 161706. https://doi.org/10.1063/1.4986489
Uteva, Elena, et al. "Interpolation of intermolecular potentials using Gaussian processes." The Journal of chemical physics vol. 147,16 (2017): 161706. doi: https://doi.org/10.1063/1.4986489
Uteva E, Graham RS, Wilkinson RD, Wheatley RJ. Interpolation of intermolecular potentials using Gaussian processes. J Chem Phys. 2017 Oct 28;147(16):161706. doi: 10.1063/1.4986489. PMID: 29096507.
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J Chem Phys. 2017 Oct 28;147(16):161706. doi: 10.1063/1.4986489.

Interpolation of intermolecular potentials using Gaussian processes.

The Journal of chemical physics

Elena Uteva, Richard S Graham, Richard D Wilkinson, Richard J Wheatley

Affiliations

  1. School of Chemistry, University of Nottingham, Nottingham NG7 2RD, United Kingdom.
  2. School of Mathematical Sciences, University of Nottingham, Nottingham NG7 2RD, United Kingdom.
  3. School of Mathematics and Statistics, University of Sheffield, Sheffield S10 2TN, United Kingdom.

PMID: 29096507 DOI: 10.1063/1.4986489

Abstract

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 the data, using over-specified inverse molecular distances as covariates, greatly improving the interpolation. Symmetric covariance functions are specified so that the interpolation surface obeys all relevant symmetries, reducing prediction errors. The interpolation scheme can be applied to many important molecular interactions with trivial modifications. Results are presented for three systems involving CO

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