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A new computational algorithm for Green's functions: Fourier transform of the Newton polynomial expansion

✍ Scribed by Scott M. Auerbach; Claude Leforestier

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 1021 KB
Volume: 78
Category: Article
ISSN: 0010-4655
DOI: 10.1016/0010-4655(93)90142-y

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✦ Synopsis

A new iterative method to compute the Green's function for continuum systems is presented. It is based on a Newton polynomial expansion of the corresponding propagator, followed by accurate half-Fourier transformation. The new technique is remarkably stable, accurate and can handle very large systems. We apply the new method to the calculation of three-dimensional quantum reaction probabilities for the initial state-selected D+H 2(n, j)-~DH+H reaction. We find excellent agreement with previous results, requiring very modest amounts of CPU time.

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