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Peer-reviewedCC BYThe journal of physical chemistry. A

Converging on Bound States in Coupled-Channel Calculations.

  • C Ruth Le Sueur1
  • James F E Croft1
  • Jeremy M Hutson1
  1. 1Joint Quantum Centre (JQC) Durham-Newcastle, Department of Chemistry, Durham University, South Road, DurhamDH1 3LE, UK.
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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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Cite

BibTeXRIS
BibTeX
@article{sueur2026converging,
  title = {{Converging on Bound States in Coupled-Channel Calculations.}},
  author = {C Ruth Le Sueur and James F E Croft and Jeremy M Hutson},
  journal = {The journal of physical chemistry. A},
  year = {2026},
  month = sep,
  doi = {10.1021/acs.jpca.6c04213},
  url = {https://europepmc.org/article/MED/42917524},
  note = {CC BY},
}
RIS
TY  - JOUR
TI  - Converging on Bound States in Coupled-Channel Calculations.
AU  - C Ruth Le Sueur
AU  - James F E Croft
AU  - Jeremy M Hutson
PY  - 2026
DA  - 2026/09/01
JO  - The journal of physical chemistry. A
DO  - 10.1021/acs.jpca.6c04213
UR  - https://europepmc.org/article/MED/42917524
AB  - 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.
SN  - 1089-5639
SN  - 1520-5215
ER  -