用于计算2Σ基态分子的Python包

IF 3.4 2区物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS

Computer Physics Communications Pub Date : 2025-08-11 DOI:10.1016/j.cpc.2025.109813

Bethan Humphreys, Alex J. Matthies, Hannah J. Williams

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引用次数: 0

摘要

我们提出了python包DiPolMol-Py，它可以用来计算Σ2分子的旋转和超精细结构。计算可以在直流磁场、直流电场和远非谐振光场存在的情况下进行。我们还包括计算分子极化率和不同能量本征态之间的跃迁偶极矩的函数。该包适用于许多可以激光冷却的分子，特别是碱土氟化物。我们提供了一个常量文件，其中包括40CaF， 88SrF和138BaF所需的许多文献值。通过更新这个文件可以很容易地添加其他物种。程序摘要程序标题：DiPolMol-PyCPC库链接到程序文件：https://doi.org/10.17632/36gp2kd4jj.1Developer's存储库链接：https://github.com/durham-qlm/DiPolMolLicensing条款：BSD 3- clause编程语言：Python≥3.11问题的性质：计算Σ2基态分子的旋转和超精细结构，无论是在无场的情况下，还是在直流磁、电和非谐振光场的存在下。求解方法：一个Python包，通过哈密顿量的对角化计算特征能量和特征值。附加的评论包括限制和不寻常的功能：这个包是基于先前的工作Σ1分子[1]。外部磁场和电场必须是同轴的布莱克莫尔，P.D.格雷戈里，J.M.哈特森，S.L.康沃尔，康普特。理论物理。common . 282 (2023) 108512, https://doi.org/10.1016/j.cpc.2022.108512。

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DiPolMol-Py: A Python package for calculations for 2Σ ground-state molecules

We present the python package DiPolMol-Py, which can be used to calculate the rotational and hyperfine structure of

{}^{2}Σ

molecules. The calculations can be performed in the presence of dc magnetic fields, dc electric fields and far off-resonant optical fields. We additionally include functions to calculate the polarisability of the molecule and the transition dipole moment between different energy eigenstates. The package is applicable to many of the molecules which can be laser cooled, specifically the alkaline earth fluorides. We provide a constants file which includes many of the required literature values for ⁴⁰CaF, ⁸⁸SrF and ¹³⁸BaF. Additional species can easily be added by updating this file.

Program summary

Program Title: DiPolMol-Py

CPC Library link to program files: https://doi.org/10.17632/36gp2kd4jj.1

Developer's repository link: https://github.com/durham-qlm/DiPolMol

Licensing provisions: BSD 3-clause

Programming language: Python ≥3.11

Nature of problem: Calculating the rotational and hyperfine structure for

{}^{2}Σ

ground state molecules both field free and in the presence of dc magnetic, electric and off-resonant light fields.

Solution method: A Python package which calculates the eigenenergies and eigenvalues via diagonalization of the Hamiltonian.

Additional comments including restrictions and unusual features: This package is based on previous work for

{}^{1}Σ

molecules [1]. External magnetic and electric fields must be coaxial.

References

[1]
J.A. Blackmore, P.D. Gregory, J.M. Hutson, S.L. Cornish, Comput. Phys. Commun. 282 (2023) 108512, https://doi.org/10.1016/j.cpc.2022.108512.

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来源期刊

Computer Physics Communications 物理-计算机：跨学科应用

CiteScore

12.10

自引率

3.20%

发文量

287

审稿时长

5.3 months

期刊介绍： The focus of CPC is on contemporary computational methods and techniques and their implementation, the effectiveness of which will normally be evidenced by the author(s) within the context of a substantive problem in physics. Within this setting CPC publishes two types of paper. Computer Programs in Physics (CPiP) These papers describe significant computer programs to be archived in the CPC Program Library which is held in the Mendeley Data repository. The submitted software must be covered by an approved open source licence. Papers and associated computer programs that address a problem of contemporary interest in physics that cannot be solved by current software are particularly encouraged. Computational Physics Papers (CP) These are research papers in, but are not limited to, the following themes across computational physics and related disciplines. mathematical and numerical methods and algorithms; computational models including those associated with the design, control and analysis of experiments; and algebraic computation. Each will normally include software implementation and performance details. The software implementation should, ideally, be available via GitHub, Zenodo or an institutional repository.In addition, research papers on the impact of advanced computer architecture and special purpose computers on computing in the physical sciences and software topics related to, and of importance in, the physical sciences may be considered.