Interpolating moving least-squares methods for fitting potential energy surfaces: applications to classical dynamics calculations

The Journal of Chemical Physics
Yin GuoMichael Minkoff

Abstract

As a continuation of our efforts to develop efficient and accurate interpolating moving least-squares (IMLS) methods for generating potential energy surfaces, we carry out classical trajectories and compute kinetics properties on higher degree IMLS surfaces. In this study, we have investigated the choice of coordinate system, the range of points (i.e., the cutoff radius) used in fitting, and strategies for selections of data points and basis elements. We illustrate and test the method by applying it to hydrogen peroxide (HOOH). In particular, reaction rates for the O-O bond breaking in HOOH are calculated on fitted surfaces using the classical trajectory approach to test the accuracy of the IMLS method for providing potentials for dynamics calculations.

References

May 22, 2003·Journal of Computational Chemistry·Toshimasa Ishida, George C Schatz

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Citations

Aug 7, 2008·The Journal of Chemical Physics·M MalsheR Komanduri
Sep 13, 2006·The Journal of Chemical Physics·Sergei Manzhos, Tucker Carrington
Jul 14, 2007·The Journal of Chemical Physics·Sergei Manzhos, Tucker Carrington
Jul 12, 2017·Journal of Computational Chemistry·Lakshmanan Sandhiya, Hendrik Zipse
Jan 9, 2009·Journal of Computational Chemistry·Konrad H Marti, Markus Reiher
Sep 15, 2011·Physical Chemistry Chemical Physics : PCCP·Jörg Behler
Apr 25, 2014·Journal of Physics. Condensed Matter : an Institute of Physics Journal·J Behler
Nov 11, 2019·The Journal of Chemical Physics·Konstantin Karandashev, Jiří Vaníček
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Dec 16, 2016·The Journal of Physical Chemistry. a·David P Tew, Wataru Mizukami
Dec 24, 2018·Journal of Chemical Information and Modeling·Ernesto Quintas-Sánchez, Richard Dawes
Oct 7, 2020·Chemical Reviews·Sergei Manzhos, Tucker Carrington
Apr 21, 2006·The Journal of Physical Chemistry. a·Sergei ManzhosTucker Carrington

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