Electron self-energy corrections using the Welton concept for atomic structure calculations

• Published in: Radiation physics and chemistry (Oxford, England : 1993) England : 1993), 2023-03, Vol.204, p.110644, Article 110644
• Main Authors: Nguyen, T.V.B., Lowe, J.A., Pham, T.L.H., Grant, I.P., Chantler, C.T.
• Format: Article
• Language: English
• Subjects: Atomic structure; Hydrogenic screening; QED; Self energy
• ISSN: 0969-806X; 1879-0895
• DOI: 10.1016/j.radphyschem.2022.110644

The high level of accuracy achieved by atomic experiments in recent time has shone a spotlight on the need for a similarly high level of accuracy in atomic structure calculations, and in particular, QED prediction. A method of electron self-energy correction originally derived from the Welton idea by Lowe et al. (2013) (LCG-Welton method) has now been fully incorporated into the popular atomic structural package, GRASP2K, which we have introduced in this paper. A series of benchmark tests and results are presented, which enables the comparison of the implementations of different versions of GRASP2K, and the implementations on different platforms or operating systems. Test results presented in this paper demonstrate that these new implementations maintain the overall consistency and stability of the program across various platforms, while at the same time improve the accuracy of final energies. Our calculations for hydrogenic Lyα1,2 transitions show excellent agreement with experiment, to within less than 0.5 eV. On helium-like systems, our calculations show an improvement from the previous GRASP2K screening method. The new results from electronic self-energy contribution using the LCG-Welton method is more consistent with current standards in the literature, where they now fit within experimental variability of up to 0.1 eV. An option for users to adjust the gauge factor in the electric component of the transition rate has also been added to facilitate further investigation of this particular topic. •A self-energy screening method has been incorporated into the GRASP2K package.•This method has been tested with hydrogenic and helium-like systems.•Excellent results obtained as evidenced in the tests and other publications.•Option added to facilitate gauge convergence investigations.