Locally Optimized Coordinates in Modified Shepard Interpolation

Date

2009

Authors

Evenhuis, Christian
Collins, Michael

Journal Title

Journal ISSN

Volume Title

Publisher

American Chemical Society

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.

Description

Keywords

Keywords: Ab initio; Bound state; Interpolation method; Local coordinate; Rate of convergence; Taylor expansions; Training sets; Interpolation; Methanol; Potential energy surfaces; Quantum chemistry; Set theory; Potential energy

Citation

Source

Journal of Physical Chemistry A

Type

Journal article

Book Title

Entity type

Access Statement

License Rights

DOI

10.1021/jp8103722

Restricted until

2037-12-31