Locally optimized coordinates in modified shepard interpolation

Christian R. Evenhuis; Michael A. Collins

doi:10.1021/jp8103722

Locally optimized coordinates in modified shepard interpolation

Christian R. Evenhuis, Michael A. Collins

Research output: Contribution to journal › Article › peer-review

12 Citations (Scopus)

Abstract

An extension of the modified Shepard interpolation method is presented that allows expansions for the potential energy using different local coordinate sets to be used in a global interpolation. The coordinates used in a given Taylor expansion are determined using a training set of geometries at which the ab initio potential energy is known and that is built up during the construction of the interpolated potential energy surface. The method is applied to the bound state potential energy surface of methanol and a significant improvement in the rate of convergence of the interpolated potential energy surface to the ab initio potential energy is observed.

Original language	English
Pages (from-to)	3979-3987
Number of pages	9
Journal	Journal of Physical Chemistry A
Volume	113
Issue number	16
DOIs	https://doi.org/10.1021/jp8103722
Publication status	Published - 23 Apr 2009

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AB - An extension of the modified Shepard interpolation method is presented that allows expansions for the potential energy using different local coordinate sets to be used in a global interpolation. The coordinates used in a given Taylor expansion are determined using a training set of geometries at which the ab initio potential energy is known and that is built up during the construction of the interpolated potential energy surface. The method is applied to the bound state potential energy surface of methanol and a significant improvement in the rate of convergence of the interpolated potential energy surface to the ab initio potential energy is observed.

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JF - Journal of Physical Chemistry A

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Locally optimized coordinates in modified shepard interpolation

Abstract

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