An accurate and efficient scheme for propagating the time dependent Schrödinger equation

H. Tal-Ezer; R. Kosloff

doi:10.1063/1.448136

An accurate and efficient scheme for propagating the time dependent Schrödinger equation

H. Tal-Ezer^*, R. Kosloff

^*Corresponding author for this work

Institute of Chemistry

Research output: Contribution to journal › Article › peer-review

1299 Scopus citations

Abstract

A new propagation scheme for the time dependent Schrödinger equation is based on a Chebychev polynomial expansion of the evolution operator Û=exp(-iĤt). Combined with the Fourier method for calculating the Hamiltonian operation the scheme is not only extremely accurate but is up to six times more efficient than the presently used second order differencing propagation scheme.

Original language	English
Pages (from-to)	3967-3971
Number of pages	5
Journal	The Journal of Chemical Physics
Volume	81
Issue number	9
DOIs	https://doi.org/10.1063/1.448136
State	Published - 1984

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10.1063/1.448136

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title = "An accurate and efficient scheme for propagating the time dependent Schr{\"o}dinger equation",

abstract = "A new propagation scheme for the time dependent Schr{\"o}dinger equation is based on a Chebychev polynomial expansion of the evolution operator {\^U}=exp(-iĤt). Combined with the Fourier method for calculating the Hamiltonian operation the scheme is not only extremely accurate but is up to six times more efficient than the presently used second order differencing propagation scheme.",

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AB - A new propagation scheme for the time dependent Schrödinger equation is based on a Chebychev polynomial expansion of the evolution operator Û=exp(-iĤt). Combined with the Fourier method for calculating the Hamiltonian operation the scheme is not only extremely accurate but is up to six times more efficient than the presently used second order differencing propagation scheme.

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JO - The Journal of Chemical Physics

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An accurate and efficient scheme for propagating the time dependent Schrödinger equation

Abstract

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