mqdtfit: A collection of Python functions for empirical multichannel quantum defect calculations

Potvliege, R.M.

Abstract

The Python functions distributed with this article can be used for calculating the parameters of multichannel quantum defect theory models describing excited bound states of complex atoms. These parameters are obtained by fitting a model to experimental data provided by the user. The two main formulations of the theory are supported, namely the one in which the parameters of the model are a set of eigen channel quantum defects and a transformation matrix, and the one where these parameters are the elements of a reactance matrix. The distribution includes programs for calculating theoretical energy levels, calculating mixing coefficients and channel fractions and producing Lu-Fano plots.

Citation

Potvliege, R. (2024). mqdtfit: A collection of Python functions for empirical multichannel quantum defect calculations. Computer Physics Communications, 300, Article 109172. https://doi.org/10.1016/j.cpc.2024.109172

• Journal Article Type: Article
• Acceptance Date: Mar 14, 2024
• Online Publication Date: Mar 26, 2024
• Publication Date: 2024-07
• Deposit Date: May 9, 2024
• Publicly Available Date: May 9, 2024
• Journal: Computer Physics Communications
• Print ISSN: 0010-4655
• Electronic ISSN: 1879-2944
• Publisher: Elsevier
• Peer Reviewed: Peer Reviewed
• Volume: 300
• Article Number: 109172
• DOI: https://doi.org/10.1016/j.cpc.2024.109172
• Public URL: https://durham-repository.worktribe.com/output/2435855