High-Z benchmarking: Probing the sub-eV frontier and an extensive Li-like uranium atomic dataset

doi:10.1088/1674-1056/ae311a

Abstract Recent theoretical investigations into the excitation energies of the high-$Z$ lithium isoelectronic sequence (Li-like) ions have revealed significant discrepancies [Eur. Phys. J. Plus 137 1253 (2022)], with deviations between the methods employed reaching up to $\sim$ 40 eV for U$^{89+}$. In this work, we address this issue through a comprehensive study of Li-like uranium (U$^{89+}$), calculating the lowest 35 levels of the $\rm 1s^{2}$$nl$ ($n \leq 6$) configurations. We employ two independent relativistic methods: the multiconfiguration Dirac-Hartree-Fock (MCDHF) method implemented in the GRASP2K code, and the relativistic configuration interaction (RCI) method within the Flexible Atomic Code (FAC). Our calculations resolve the discrepancies, achieving excellent mutual agreement and reducing deviations from experimental benchmarks to within $\sim2$ eV. Furthermore, we identify the bottlenecks to achieving sub-eV accuracy for each method in the strong-field, high-$Z$ regime. To the best of our knowledge, this is the most extensive dataset for this ion to date, including excitation energies, lifetimes, and radiative properties for allowed (E1) and forbidden (M1, E2, M2) transitions. Estimated uncertainties for most strong allowed and forbidden transitions remain below 1% and 2%, respectively, rendering this dataset valuable for applications in plasma spectroscopy. The dataset that supported the findings of this study is available in Science Data Bank at https://doi.org/10.57760/sciencedb.32492.

Keywords: multiconfiguration Dirac-Hartree-Fock relativistic configuration interaction quantum electrodynamics

Received: 21 October 2025
Revised: 19 December 2025
Accepted manuscript online: 25 December 2025

PACS:	31.15.ag	(Excitation energies and lifetimes; oscillator strengths)
	31.15.am	(Relativistic configuration interaction (CI) and many-body perturbation calculations)
	31.15.xr	(Self-consistent-field methods)
	32.70.Cs	(Oscillator strengths, lifetimes, transition moments)

Fund: Project supported by the Research Foundation for Higher Level Talents of West Anhui University (Grant No. WGKQ2021005) and the Research Projects of West Anhui University (Grant No. WXZR202418).

Corresponding Authors: Shuang Li
E-mail: shuangli09@fudan.edu.cn

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Shuang Li(李双), Yan Wang(王燕), Xue-Lian Chong(崇雪莲), Yan-Ran Luo(罗嫣然), and Fan Zhang(张凡) High-Z benchmarking: Probing the sub-eV frontier and an extensive Li-like uranium atomic dataset 2026 Chin. Phys. B 35 023103

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High-Z benchmarking: Probing the sub-eV frontier and an extensive Li-like uranium atomic dataset

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