ARC 3.0: An expanded Python toolbox for atomic physics calculations
ARC 3.0: An expanded Python toolbox for atomic physics calculations
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DOI：
10.1016/j.cpc.2020.107814
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发表时间：
2020-07
期刊：
影响因子：
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通讯作者：
E. J. Robertson;N. Šibalić;R. Potvliege;M. Jones
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文献类型：
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作者：
E. J. Robertson;N. Šibalić;R. Potvliege;M. Jones
ARC 3.0是一个模块化的、面向对象的Python库，它结合了数据和算法，可以计算碱原子和二价原子的一系列性质。在ARC库的初始版本（Šibalić et al., 2017）的基础上，主要关注碱原子的里德堡态，这次重大升级引入了对二价原子的支持。它还增加了处理原子表面相互作用的新方法，用于模拟光学晶格中的超冷原子，以及计算价电子波函数和动态极化。这样的计算在许多领域都有应用，例如，在多体物理的量子模拟，在直流和交流领域的基于原子的传感（包括微波和太赫兹计量）和量子门协议的发展。ARC 3.0附带了广泛的文档，包括许多示例。它的模块化结构促进了它在基于原子的量子技术中的广泛应用。项目名称：ARC 3.0 CPC库链接到项目文件：https://doi。org/10.17632/c4z4n2cdf7。外部程序：NumPy [1]， SciPy [1], Matplotlib [2], SymPy [3]， LmFit[4]问题性质：计算碱和二价原子的原子性质，包括能量，斯塔克位移和偶极子-偶极子相互作用强度，使用通过各种手段评估的矩阵元素。求解方法：偶极矩阵元素的计算使用解析半经典近似或波函数的数值积分得到径向Schrödinger方程为一个单电子模型势。利用二阶简并微扰理论或相互作用哈密顿量的精确对角化计算了由于外场引起的相互作用能量和位移，得到了即使在大外场或小原子间分离下也有效的结果。附加说明，包括限制和不寻常的特点：外部电场和磁场必须平行于量化轴。原子-原子相互作用势的短范围（≤1 μ m）精度受到基截断的限制。由于只考虑线性塞曼位移，因此只支持弱磁场。二价原子的计算使用单电子近似，不支持计算它们的波函数。参考文献[1]TE Oliphant， Comput。科学。工程9 （2007）http://www。scipy。org/。[2]JD Hunter, Comput。科学。工程9(2007)90。http://matplotlib。org/。[3]A. Meurer et al., PeerJ computer。科学通报3 (2017)e103。https://doi。org/10.7717/peerj-cs。[3] M. Newville等，lfit / lfit -py 1.0。0(版本1.0。0), Zenodo（2019）。https://doi。org/10.5281/zenodo。3588521
Abstract ARC 3.0 is a modular, object-oriented Python library combining data and algorithms to enable the calculation of a range of properties of alkali and divalent atoms. Building on the initial version of the ARC library (Šibalić et al., 2017), which focused on Rydberg states of alkali atoms, this major upgrade introduces support for divalent atoms. It also adds new methods for working with atom–surface interactions, for modelling ultracold atoms in optical lattices and for calculating valence electron wave functions and dynamic polarisabilities. Such calculations have applications in a variety of fields, eg, in the quantum simulation of many-body physics, in atom-based sensing of DC and AC fields (including in microwave and THz metrology) and in the development of quantum gate protocols. ARC 3.0 comes with an extensive documentation including numerous examples. Its modular structure facilitates its application to a wide range of problems in atom-based quantum technologies. Program summary Program Title: ARC 3.0 CPC Library link to program files: https://doi. org/10.17632/c4z4n2cdf7. 1 Licencing provisions: BSD-3-Clause Programming language: Python External Routines: NumPy [1], SciPy [1], Matplotlib [2], SymPy [3], LmFit [4] Nature of problem: The calculation of atomic properties of alkali and divalent atoms including energies, Stark shifts and dipole–dipole interaction strengths using matrix elements evaluated through a variety of means. Solution method: Dipole matrix elements are calculated using an analytical semi-classical approximation or wave functions obtained by numerical integration of the radial Schrödinger equation for a one-electron model potential. Interaction energies and shifts due to external fields are calculated using second order degenerate perturbation theory or exact diagonalisation of the interaction Hamiltonian, yielding results valid even at large external fields or small interatomic separation. Additional comments including restrictions and unusual features: External electric and magnetic field must be parallel to the quantisation axis. The accuracy of short range (≲ 1 μ m) atom-atom interaction potentials is limited by the truncation of the basis. Only weak magnetic fields are supported as only linear Zeeman shifts are taken into account. Calculations for divalent atoms use a single-electron approximation and calculation of their wave functions is not supported. References [1] TE Oliphant, Comput. Sci. Eng. 9 (2007) 10. http://www. scipy. org/.[2] JD Hunter, Comput. Sci. Eng. 9 (2007) 90. http://matplotlib. org/.[3] A. Meurer et al., PeerJ Comput. Sci. 3 (2017) e103. https://doi. org/10.7717/peerj-cs. 103 [4] M. Newville et al., lmfit/lmfit-py 1.0. 0 (Version 1.0. 0), Zenodo (2019). https://doi. org/10.5281/zenodo. 3588521