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Fine-Tuning of Atomic Energies in Relativistic Multiconfiguration Calculations
Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM). Fudan Univ, Inst Modern Phys, Dept Nucl Sci & Technol, Key Lab Nucl Phys & Ion Beam Applicat,Shanghai EBI, Shanghai 200433, Peoples R China..ORCID iD: 0000-0001-5147-0094
Vilnius Univ, Inst Theoret Phys & Astron, Vilnius 010222, Lithuania..
Chinese Acad Sci, Natl Astron Observ, Beijing 100012, Peoples R China..ORCID iD: 0000-0002-4569-1568
Fudan Univ, Inst Modern Phys, Dept Nucl Sci & Technol, Key Lab Nucl Phys & Ion Beam Applicat,Shanghai EBI, Shanghai 200433, Peoples R China..
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2023 (English)In: Atoms, E-ISSN 2218-2004, Vol. 11, no 4, article id 70Article in journal (Refereed) Published
Abstract [en]

Ab initio calculations sometimes do not reproduce the experimentally observed energy separations at a high enough accuracy. Fine-tuning of diagonal elements of the Hamiltonian matrix is a process which seeks to ensure that calculated energy separations of the states that mix are in agreement with experiment. The process gives more accurate measures of the mixing than can be obtained in ab initio calculations. Fine-tuning requires the Hamiltonian matrix to be diagonally dominant, which is generally not the case for calculations based on jj-coupled configuration state functions. We show that this problem can be circumvented by a method that transforms the Hamiltonian in jj-coupling to a Hamiltonian in LSJ-coupling for which fine-tuning applies. The fine-tuned matrix is then transformed back to a Hamiltonian in jj-coupling. The implementation of the method into the General Relativistic Atomic Structure Package is described and test runs to validate the program operations are reported. The new method is applied to the computation of the 2s(21)S(0)-2s2p(1,3)P(1) transitions in C III and to the computation of Rydberg transitions in B I, for which the 2s(2)p(22)S(1/2) perturber enters the 2s(2)ns(2)S(1/2) series. Improved convergence patterns and results are found compared with ab initio calculations.

Place, publisher, year, edition, pages
MDPI, 2023. Vol. 11, no 4, article id 70
Keywords [en]
fine-tuning, multiconfiguration Dirac-Hartree-Fock, jj-coupling, LSJ-coupling, coupling transformation
National Category
Atom and Molecular Physics and Optics
Identifiers
URN: urn:nbn:se:mau:diva-61070DOI: 10.3390/atoms11040070ISI: 000981133200001Scopus ID: 2-s2.0-85153729390OAI: oai:DiVA.org:mau-61070DiVA, id: diva2:1771433
Available from: 2023-06-20 Created: 2023-06-20 Last updated: 2023-06-20Bibliographically approved

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Li, YantingJönsson, Per

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