Independently Optimized Orbital Sets in GRASP: The Case of Hyperfine Structure in Li I

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Li, YantingMalmö universitet,Institutionen för materialvetenskap och tillämpad matematik (MTM),Fudan Univ, Inst Modern Phys, Dept Nucl Sci & Technol, Key Lab Nucl Phys & Ion Beam Applicat,Shanghai EB, Shanghai 200433, Peoples R China. (författare)

Independently Optimized Orbital Sets in GRASP : The Case of Hyperfine Structure in Li I

Artikel/kapitelEngelska2023

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2022-12-30
MDPI,2023
electronicrdacarrier

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LIBRIS-ID:oai:DiVA.org:mau-58806
https://urn.kb.se/resolve?urn=urn:nbn:se:mau:diva-58806URI
https://doi.org/10.3390/atoms11010004DOI

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Språk:engelska
Sammanfattning på:engelska

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Ämneskategori:art swepub-publicationtype

Anmärkningar

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.

Ämnesord och genrebeteckningar

NATURVETENSKAP Fysik hsv//swe
NATURAL SCIENCES Physical Sciences hsv//eng
variational methods
multiconfiguration Dirac-Hartree-Fock
atomic properties
targeted orbitals
non-orthogonal orbital sets
orthogonalization
convergence

Biuppslag (personer, institutioner, konferenser, titlar ...)

Jönsson, PerMalmö universitet,Institutionen för materialvetenskap och tillämpad matematik (MTM)(Swepub:mau)tspejo (författare)
Godefroid, MichelUniv Libre Bruxelles, Spect Quantum Chem & Atmospher Remote Sensing, B-1050 Brussels, Belgium. (författare)
Gaigalas, GediminasVilnius Univ, Inst Theoret Phys & Astron, LT-010222 Vilnius, Lithuania. (författare)
Bieron, JacekUniwersytet Jagiellonski, Inst Fizyki Teoretycznej, PL-30348 Krakow, Poland. (författare)
Marques, Jose PiresUniv Lisbon, LIP Lab Instrumentacao & Fis Expt Particulas, P-1749016 Lisbon, Portugal.;Univ Lisbon, Fac Ciencias, P-1749016 Lisbon, Portugal. (författare)
Indelicato, PaulPSL Res Univ, Sorbonne Univ, Coll France, Lab Kastler Brossel,ENS, Case 74,4 Pl Jussieu, F-75005 Paris, France. (författare)
Chen, ChongyangFudan Univ, Inst Modern Phys, Dept Nucl Sci & Technol, Key Lab Nucl Phys & Ion Beam Applicat,Shanghai EB, Shanghai 200433, Peoples R China. (författare)
Malmö universitetInstitutionen för materialvetenskap och tillämpad matematik (MTM) (creator_code:org_t)

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Ingår i:Atoms: MDPI11:12218-2004

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Av författaren/redakt...: Li, Yanting; Jönsson, Per; Godefroid, Miche ...; Gaigalas, Gedimi ...; Bieron, Jacek; Marques, Jose Pi ...; visa fler...; Indelicato, Paul; Chen, Chongyang; visa färre...

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NATURVETENSKAP: NATURVETENSKAP; och Fysik

Artiklar i publikationen: Atoms

Av lärosätet: Malmö universitet

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