An adaptive interpolation scheme for molecular potential energy surfaces
Chemical Physics
2016-08-24 v2 Computational Physics
Abstract
The calculation of potential energy surfaces for quantum dynamics can be a time consuming task -- especially when a high level of theory for the electronic structure calculation is required. We propose an adaptive interpolation algorithm based on polyharmonic splines combined with a partition of unity approach. The adaptive node refinement allows to greatly reduce the number of sample points by employing a local error estimate. The algorithm and its scaling behavior is evaluated for a model function in 2, 3 and 4 dimensions. The developed algorithm allows for a more rapid and reliable interpolation of a potential energy surface within a given accuracy compared to the non-adaptive version.
Cite
@article{arxiv.1605.09751,
title = {An adaptive interpolation scheme for molecular potential energy surfaces},
author = {Markus Kowalewski and Elisabeth Larsson and Alfa Heryudono},
journal= {arXiv preprint arXiv:1605.09751},
year = {2016}
}