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Comparative analysis of Mg plus properties using multiconfiguration Dirac-Hartree-Fock and relativistic coupled-cluster methods
Atomic, Molecular and Optical Physics Division, Physical Research Laboratory, Navrangpura, Ahmedabad 380009, India.
Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM).ORCID iD: 0000-0001-6818-9637
Institute of Theoretical Physics and Astronomy, Faculty of Physics, Vilnius University, Saulėtekio Ave. 3, LT-10257 Vilnius, Lithuania.
2025 (English)In: Physical Review A: covering atomic, molecular, and optical physics and quantum information, ISSN 2469-9926, E-ISSN 2469-9934, Vol. 112, no 1, article id 012809Article in journal (Refereed) Published
Abstract [en]

We demonstrate behaviors of correlation effects in the calculations of atomic properties through two commonly employed many-body methods, namely the multiconfiguration Dirac-Hartree-Fock (MCDHF) and the relativistic coupled-cluster (RCC) methods. Particularly, we have benchmarked excitation energies, electric dipole (E1) matrix elements, magnetic dipole hyperfine structure constants (Ahf), and isotope shift (IS) constants in the singly ionized magnesium (Mg+) systematically at different levels of approximation of both methods. We have also estimated the E1 polarizability of the ground state and lifetimes of the excited states using the E1 matrix elements from both methods. All these results are compared with the experimental values wherever available. We find that the computed results agree well with each other with a few exceptions; in particular, the Ahf and IS constants from the RCC method are found to agree with the measurements better. This comparison analysis would be useful in evaluating the above-discussed properties in other atomic systems using the MCDHF and RCC methods more reliably.

Place, publisher, year, edition, pages
American Physical Society (APS) , 2025. Vol. 112, no 1, article id 012809
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Atom and Molecular Physics and Optics
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URN: urn:nbn:se:mau:diva-79123DOI: 10.1103/bpg7-wm48ISI: 001543360200004OAI: oai:DiVA.org:mau-79123DiVA, id: diva2:1992957
Available from: 2025-08-28 Created: 2025-08-28 Last updated: 2025-08-29Bibliographically approved

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Jönsson, Per

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