Using an r -dependent Gaussian width in calculations of the globally uniform semiclassical wave function

Michael F. Herman, Alexey Sergeev

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2 Citations (Scopus)

Abstract

The globally uniform semiclassical wave function expresses the solution to the time independent Schrödinger equation in terms of fixed width Gaussian wave packets traveling along a set of trajectories. There is a globally uniform wave function (GUWF) for each value of the Gaussian width parameter γ. Numerical data show that a small Gaussian width is needed in some regions to obtain accurate results, while a broad Gaussian width provides better results in other regions. Since there is a semiclassically valid GUWF for every positive value of γ, it is reasonable to employ the GUWF corresponding to a Gaussian width that provides good results at each value of r. A criterion for the r dependent choice of γ is proposed and tested on one and two dimensional model problems. The results show that the use of an r dependent γ in the GUWF results in improved accuracy for the model problems considered.

Original languageEnglish
Article number034104
JournalJournal of Chemical Physics
Volume126
Issue number3
DOIs
Publication statusPublished - 2007
Externally publishedYes

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ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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