A Highly-Efficient Implementation of the Doktorov Recurrence Equations for Franck–Condon Calculations

In this paper, a new algorithm for computing Franck–Condon overlaps using the Doktorov recurrence equations is proposed. One of the major computational stresses of using the recurrence equations arises from searching data structures for overlaps that are stored in memory. The proposed algorithm alle...

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Bibliographic Details
Published inJournal of chemical theory and computation Vol. 12; no. 2; pp. 728 - 739
Main Authors Rabidoux, Scott M, Eijkhout, Victor, Stanton, John F
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 09.02.2016
Subjects
Algorithms
Computation
Data structures
Mathematical analysis
Run time (computers)
Searching
Stresses
Tracking (position)
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Summary:In this paper, a new algorithm for computing Franck–Condon overlaps using the Doktorov recurrence equations is proposed. One of the major computational stresses of using the recurrence equations arises from searching data structures for overlaps that are stored in memory. The proposed algorithm alleviates this problem by tracking, throughout the algorithm, the locations in memory of overlaps that are required to use the recurrence relations. The tracking procedure helps to significantly reduce the run time of the algorithm compared to existing implementations.
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ISSN:1549-9618
1549-9626
DOI:10.1021/acs.jctc.5b00560