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Independently Optimized Orbital Sets in GRASP: The Case of Hyperfine Structure in Li I
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 EB, Shanghai 200433, Peoples R China..ORCID iD: 0000-0001-5147-0094
Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM).ORCID iD: 0000-0001-6818-9637
Univ Libre Bruxelles, Spect Quantum Chem & Atmospher Remote Sensing, B-1050 Brussels, Belgium..
Vilnius Univ, Inst Theoret Phys & Astron, LT-010222 Vilnius, Lithuania..
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2023 (English)In: Atoms, E-ISSN 2218-2004, Vol. 11, no 1, article id 4Article in journal (Refereed) Published
Abstract [en]

In multiconfiguration Dirac-Hartree-Fock (MCDHF) calculations, there is a strong coupling between the localization of the orbital set and the configuration state function (CSF) expansion used to determine it. Furthermore, it is well known that an orbital set resulting from calculations, including CSFs describing core-core correlation and other effects, which aims to lower the weighted energies of a number of targeted states as much as possible, may be inadequate for building CSFs that account for correlation effects that are energetically unimportant but decisive for computed properties, e.g., hyperfine structures or transition rates. This inadequacy can be traced in irregular or oscillating convergence patterns of the computed properties as functions of the increasing orbital set. In order to alleviate the above problems, we propose a procedure in which the orbital set is obtained by merging several separately optimized, and mutually non-orthogonal, orbital sets. This computational strategy preserves the advantages of capturing electron correlation on the total energy through the variational MCDHF method and allows to target efficiently the correlation effects on the considered property. The orbital sets that are merged are successively orthogonalized against each other to retain orthonormality. The merged orbital set is used to build CSFs that efficiently lower the energy and also adequately account for the correlation effects that are important for the property. We apply the procedure to compute the hyperfine structure constants for the 1s(2)2s (2)S1/2 and 1s(2)2p (2Po)(1/2, 3/2) states in Li-7 and show that it leads to considerably improved convergence patterns with respect to the increasing orbital set compared to standard calculations based on a single orbital set, energy optimized in the variational procedure. The perspectives of the new procedure are discussed in a broader context in the summary.

Place, publisher, year, edition, pages
MDPI, 2023. Vol. 11, no 1, article id 4
Keywords [en]
variational methods, multiconfiguration Dirac-Hartree-Fock, atomic properties, targeted orbitals, non-orthogonal orbital sets, orthogonalization, convergence
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:mau:diva-58806DOI: 10.3390/atoms11010004ISI: 000919471600001Scopus ID: 2-s2.0-85146506976OAI: oai:DiVA.org:mau-58806DiVA, id: diva2:1745812
Available from: 2023-03-24 Created: 2023-03-24 Last updated: 2024-04-05Bibliographically approved

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Li, YantingJönsson, Per

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