Locally optimized coordinates in modified shepard interpolation

Evenhuis, CR; Collins, MA

Locally optimized coordinates in modified shepard interpolation

Evenhuis, CR

Collins, MA

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Publication Type:: Journal Article
Citation:: Journal of Physical Chemistry A, 2009, 113 (16), pp. 3979 - 3987
Issue Date:: 2009-04-23

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Field	Value	Language
dc.contributor.author	Evenhuis, CR https://orcid.org/0000-0001-9903-7716	en_US
dc.contributor.author	Collins, MA	en_US
dc.date.issued	2009-04-23	en_US
dc.identifier.citation	Journal of Physical Chemistry A, 2009, 113 (16), pp. 3979 - 3987	en_US
dc.identifier.issn	1089-5639	en_US
dc.identifier.uri	http://hdl.handle.net/10453/29114
dc.description.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. © 2009 American Chemical Society.	en_US
dc.relation.ispartof	Journal of Physical Chemistry A	en_US
dc.relation.isbasedon	10.1021/jp8103722	en_US
dc.title	Locally optimized coordinates in modified shepard interpolation	en_US
dc.type	Journal Article
utslib.citation.volume	16	en_US
utslib.citation.volume	113	en_US
utslib.for	0307 Theoretical and Computational Chemistry	en_US
utslib.for	0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics	en_US
utslib.for	0306 Physical Chemistry (incl. Structural)	en_US
pubs.embargo.period	Not known	en_US
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
pubs.organisational-group	/University of Technology Sydney/Strength - ithree - Institute of Infection, Immunity and Innovation
utslib.copyright.status	closed_access
pubs.issue	16	en_US
pubs.publication-status	Published	en_US
pubs.volume	113	en_US

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. © 2009 American Chemical Society.

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http://hdl.handle.net/10453/29114