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Molecular potential energy surfaces by interpolation: Strategies for faster convergence

Moyano, Gloria E.; Collins, Michael A.

Description

A method for interpolating molecular potential energy surfaces introduced [Ischtwan and Collins, J. Chem. Phys. 100, 8080 (1994)] and developed as an iterative scheme has been improved by different criteria for the selection of the data points. Refinements in the selection procedure are based on the variance of the interpolation and the direct exploration of the interpolation error, and produce more accurate surfaces than the previously established scheme for the same number of data points.

dc.contributor.authorMoyano, Gloria E.
dc.contributor.authorCollins, Michael A.
dc.date.accessioned2015-10-08T04:02:37Z
dc.date.available2015-10-08T04:02:37Z
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/1885/15813
dc.description.abstractA method for interpolating molecular potential energy surfaces introduced [Ischtwan and Collins, J. Chem. Phys. 100, 8080 (1994)] and developed as an iterative scheme has been improved by different criteria for the selection of the data points. Refinements in the selection procedure are based on the variance of the interpolation and the direct exploration of the interpolation error, and produce more accurate surfaces than the previously established scheme for the same number of data points.
dc.publisherAmerican Institute of Physics
dc.rightshttp://www.sherpa.ac.uk/romeo/issn/0021-9606..."Publishers version/PDF may be used on author's personal website, institutional website or institutional repository" from SHERPA/RoMEO site (as at 8/10/15). Copyright 2004 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics and may be found at https://doi.org/10.1063/1.1809579
dc.sourceThe Journal of Chemical Physics
dc.subjectKeywords: Interpolation; Molecular orientation; Monte Carlo methods; Polynomials; Potential energy; Quantum theory; Surface properties; Computational cost; Minimum energy path (MEP); Potential energy surfaces (PES); Quantum chemistry; Molecular dynamics
dc.titleMolecular potential energy surfaces by interpolation: Strategies for faster convergence
dc.typeJournal article
local.description.notesImported from ARIES
local.description.refereedYes
local.identifier.citationvolume121
dc.date.issued2004-11-22
local.identifier.absfor030703
local.identifier.ariespublicationMigratedxPub15725
local.publisher.urlhttps://www.aip.org/
local.type.statusPublished Version
local.contributor.affiliationMoyano, Gloria, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National University
local.contributor.affiliationCollins, Michael, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National University
local.bibliographicCitation.issue20
local.bibliographicCitation.startpage9769
local.bibliographicCitation.lastpage9775
local.identifier.doi10.1063/1.1809579
dc.date.updated2015-12-12T08:16:19Z
local.identifier.scopusID2-s2.0-10844278994
CollectionsANU Research Publications

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