Reproducing kernel Hilbert space interpolation methods as a paradigm of high dimensional model representations: Application to multidimensional potential energy surface construction

Tak San Ho; Herschel Rabitz

doi:10.1063/1.1603219

Reproducing kernel Hilbert space interpolation methods as a paradigm of high dimensional model representations: Application to multidimensional potential energy surface construction

Tak San Ho, Herschel Rabitz

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69 Scopus citations

Abstract

The reproduction of kernel Hilbert space (RKHS) interpolation methods as a paradigm of high dimensional model representation (HDMR) was discussed. HDMR is used for the construction of global potential energy surfaces. It was found that RKHS-HDMR can accurately produce smooth potential energy surfaces over dynamically relevant nonrectangular regions.

Original language	English (US)
Pages (from-to)	6433-6442
Number of pages	10
Journal	Journal of Chemical Physics
Volume	119
Issue number	13
DOIs	https://doi.org/10.1063/1.1603219
State	Published - Oct 1 2003

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1603219

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title = "Reproducing kernel Hilbert space interpolation methods as a paradigm of high dimensional model representations: Application to multidimensional potential energy surface construction",

abstract = "The reproduction of kernel Hilbert space (RKHS) interpolation methods as a paradigm of high dimensional model representation (HDMR) was discussed. HDMR is used for the construction of global potential energy surfaces. It was found that RKHS-HDMR can accurately produce smooth potential energy surfaces over dynamically relevant nonrectangular regions.",

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AB - The reproduction of kernel Hilbert space (RKHS) interpolation methods as a paradigm of high dimensional model representation (HDMR) was discussed. HDMR is used for the construction of global potential energy surfaces. It was found that RKHS-HDMR can accurately produce smooth potential energy surfaces over dynamically relevant nonrectangular regions.

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Reproducing kernel Hilbert space interpolation methods as a paradigm of high dimensional model representations: Application to multidimensional potential energy surface construction

Abstract

All Science Journal Classification (ASJC) codes

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