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arXiv · 1605.09751

An adaptive interpolation scheme for molecular potential energy surfaces

Markus Kowalewski·Elisabeth Larsson·Alfa Heryudono
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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.

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Markus Kowalewski, Elisabeth Larsson, Alfa Heryudono. 2016-08-04. An adaptive interpolation scheme for molecular potential energy surfaces. https://doi.org/10.1063/1.4961148

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