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...
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Published: |
American Institute of Physics Publishing
2017
|
| Online Access: | https://eprints.nottingham.ac.uk/43469/ |