An optimized quadrature scheme for matrix elements over the eigenfunctions of general anharmonic potentials

David W. Schwenke; Donald G. Truhlar

doi:10.1016/0010-4655(84)90159-0

An optimized quadrature scheme for matrix elements over the eigenfunctions of general anharmonic potentials

David W. Schwenke, Donald G. Truhlar

Chemistry (Twin Cities)

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32 Scopus citations

Abstract

We propose a new method for choosing weights and quadrature nodes for the numerical integration of matrix elements over vibrational eigenfunctios. Our method is tested against existing quadrature schemes for two systems (I₂ and HF) and is found to be computationally superior.

Original language	English (US)
Pages (from-to)	57-66
Number of pages	10
Journal	Computer Physics Communications
Volume	34
Issue number	1-2
DOIs	https://doi.org/10.1016/0010-4655(84)90159-0
State	Published - 1984

Bibliographical note

Funding Information:
We are grateful to J.M. Hutson for a preprint of ref. \[16\]T. his work was supported in part by the National Science Foundation through grant nos. CHE8O-25232 and CHE83-17944.

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10.1016/0010-4655(84)90159-0

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title = "An optimized quadrature scheme for matrix elements over the eigenfunctions of general anharmonic potentials",

abstract = "We propose a new method for choosing weights and quadrature nodes for the numerical integration of matrix elements over vibrational eigenfunctios. Our method is tested against existing quadrature schemes for two systems (I2 and HF) and is found to be computationally superior.",

author = "Schwenke, {David W.} and Truhlar, {Donald G.}",

note = "Funding Information: We are grateful to J.M. Hutson for a preprint of ref. \[16\]T. his work was supported in part by the National Science Foundation through grant nos. CHE8O-25232 and CHE83-17944.",

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AU - Schwenke, David W.

AU - Truhlar, Donald G.

N1 - Funding Information: We are grateful to J.M. Hutson for a preprint of ref. \[16\]T. his work was supported in part by the National Science Foundation through grant nos. CHE8O-25232 and CHE83-17944.

PY - 1984

Y1 - 1984

N2 - We propose a new method for choosing weights and quadrature nodes for the numerical integration of matrix elements over vibrational eigenfunctios. Our method is tested against existing quadrature schemes for two systems (I2 and HF) and is found to be computationally superior.

AB - We propose a new method for choosing weights and quadrature nodes for the numerical integration of matrix elements over vibrational eigenfunctios. Our method is tested against existing quadrature schemes for two systems (I2 and HF) and is found to be computationally superior.

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An optimized quadrature scheme for matrix elements over the eigenfunctions of general anharmonic potentials

Abstract

Bibliographical note

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