Converging on Bound States in Coupled-Channel Calculations

Abstract We develop a robust algorithm for locating bound states in coupled-channel calculations. Bound states exist at energies where an individual eigenvalue of a log-derivative or ratio matching matrix passes through zero. We describe an algorithm to identify the required eigenvalue of the matching matrix over the full range of energy where it exists. This allows much simpler programming than previous methods. We also consider the choice of the matching distance Rmatch, where the matching matrix is defined; coupled-channel methods are most efficient if Rmatch is chosen to be in the classically allowed region for all channels that support bound states of interest, but not very close to a node in the wavefunction.

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Publication Details

Journal
The Journal of Physical Chemistry A
Published
2026-09-12
DOI
https://doi.org/10.1021/acs.jpca.6c04213
Primary Topic
Matrix Theory and Algorithms
Type
article
Field-Weighted Citation Impact
0.00

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article

Converging on Bound States in Coupled-Channel Calculations

James F. E. Croft, Jeremy M. Hutson, C. Ruth Le Sueur
The Journal of Physical Chemistry A
Matrix Theory and Algorithms
article

Converging on Bound States in Coupled-Channel Calculations

James F. E. Croft, Jeremy M. Hutson, C. Ruth Le Sueur
article en

Abstract

Abstract We develop a robust algorithm for locating bound states in coupled-channel calculations. Bound states exist at energies where an individual eigenvalue of a log-derivative or ratio matching matrix passes through zero. We describe an algorithm to identify the required eigenvalue of the matching matrix over the full range of energy where it exists. This allows much simpler programming than previous methods. We also consider the choice of the matching distance Rmatch, where the matching matrix is defined; coupled-channel methods are most efficient if Rmatch is chosen to be in the classically allowed region for all channels that support bound states of interest, but not very close to a node in the wavefunction.

The Journal of Physical Chemistry A
Durham University (GB)
Engineering and Physical Sciences Research Council
Affordable and clean energy
Openalex Percentile: Top 8%
Matrix Theory and Algorithms
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Converging on Bound States in Coupled-Channel Calculations — James F. E. Croft, Jeremy M. Hutson, et al. · The Journal of Physical Chemistry A (2026) | TGRS Research Map | TGRS