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Blockwise perturbative corrections in multiconfiguration calculations based on configuration-state-function generators: A revised analysis of the W xxxviii spectrum
Shanghai EBIT Laboratory, Key Laboratory of Nuclear Physics and Ion-beam Application, Institute of Modern Physics, Department of Nuclear Science and Technology, China.ORCID iD: 0000-0001-5147-0094
Shanghai EBIT Laboratory, Key Laboratory of Nuclear Physics and Ion-beam Application, Institute of Modern Physics, Department of Nuclear Science and Technology; Fudan University, Shanghai 200433, China.ORCID iD: 0009-0005-0893-7046
Shanghai EBIT Laboratory, Key Laboratory of Nuclear Physics and Ion-beam Application, Institute of Modern Physics, Department of Nuclear Science and Technology, Fudan University, Shanghai 200433, China.
Department of Physics and Anhui Key Laboratory of Optoelectric Materials Science and Technology, Key Laboratory of Functional Molecular Solids, Ministry of Education, Anhui Normal University, Wuhu 241000, China; Hebei Key Laboratory of Optic-Electronic Information and Materials, The College of Physics Science and Technology, Hebei University, Baoding 071002, China.
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2025 (English)In: Physical Review A: covering atomic, molecular, and optical physics and quantum information, ISSN 2469-9926, E-ISSN 2469-9934, Vol. 111, no 4, article id 042805Article in journal (Refereed) Published
Abstract [en]

A methodology based on configuration-state-function generators (CSFGs) has recently been implemented in the General-Purpose Relativistic Atomic Structure Package (grasp) to reduce the computational load of configuration-interaction (CI) calculations Y. T. Li et al., Comput. Phys. Commun. 283, 108562 (2023)10.1016/j.cpc.2022.108562. Large CI calculations can be performed if part of the interaction is treated perturbatively. Here, we present enhancements to the perturbative estimates by implementing blockwise methods, where the blocks are given by configuration-state-functions spanned by CSFGs. We compute excitation energies for 4s24p64d, 4s24p64f, and 4s24p54d2 states in Rb-like W37+ and corresponding transition wavelengths and rates to evaluate the methods. The final relative difference between calculated and experimental wavelengths is 0.01%. Thus, the calculations provide highly accurate values for W37+ properties useful for a variety of applications, including fusion applications.

Place, publisher, year, edition, pages
American Physical Society, 2025. Vol. 111, no 4, article id 042805
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Atom and Molecular Physics and Optics
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URN: urn:nbn:se:mau:diva-75467DOI: 10.1103/PhysRevA.111.042805ISI: 001468546300008Scopus ID: 2-s2.0-105002152857OAI: oai:DiVA.org:mau-75467DiVA, id: diva2:1952783
Available from: 2025-04-16 Created: 2025-04-16 Last updated: 2025-05-12Bibliographically approved

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Jönsson, Per

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Li, YantingShi, ChaofanJönsson, PerGaigalas, GediminasGodefroid, MichelChen, Chongyang
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Physical Review A: covering atomic, molecular, and optical physics and quantum information
Atom and Molecular Physics and Optics

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