Rapid convergence of discrete-basis representations of the amplitude density for quantal scattering calculations

Grazyna Staszewska, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

26 Scopus citations

Abstract

We show that an expansion of the amplitude density in a square-integrable basis set leads to much faster convergence of the reactance matrix than a square-integrable expansion of the wavefunction for a quantum mechanical scattering problem. The computational savings for large-scale calculations may be very great.

Original languageEnglish (US)
Pages (from-to)341-345
Number of pages5
JournalChemical Physics Letters
Volume130
Issue number4
DOIs
StatePublished - Oct 1986

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