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Bieroń, Jacek; Jönsson, P.; Fischer, Charlotte Froese

doi:10.1103/physreva.60.3547

Cited by 35 publications

(48 citation statements)

References 53 publications

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“…We employed the method described as a systematic expansion of configuration set [28,29], in which configuration state functions of a particular parity and symmetry are generated by substitutions from reference configurations to an active set of orbitals. The active set is systematically increased until the convergence of the calculated value of A is obtained.…”

Section: Methods Of Calculationmentioning

confidence: 99%

Comment on the magnetic dipole hyperfine interaction in the gold atom ground state

Bieroń¹,

Fischer²,

Jönsson³

et al. 2008

J. Phys. B: At. Mol. Opt. Phys.

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The multiconfiguration Dirac-Hartree-Fock (MCDHF) model has been employed to calculate the magnetic dipole hyperfine constant A of the 5d 10 6s 2 S 1/2 ground state of atomic gold. Electron correlation effects contribute more than 20% to the total value of A. We investigated the effects of single, double, and a subset of triple substitutions. The calculations reveal strong cancellations between one-, two-and three-particle correlation effects. It is demonstrated that in the case of the ground state of atomic gold the three-particle effects are comparable in size to the one-and two-particle ones.

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Section: Methods Of Calculationmentioning

confidence: 99%

Comment on the magnetic dipole hyperfine interaction in the gold atom ground state

Bieroń¹,

Fischer²,

Jönsson³

et al. 2008

J. Phys. B: At. Mol. Opt. Phys.

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“…There were calculations performed for Li and Be + with the relativistic analog of the MCHF procedure, the multiconfigurational Dirac-Fock (MCDF) method [10,11,12]. The computational accuracy of these relativistic calculations turns out be lower than that of the best nonrelativistic studies.…”

Section: Introductionmentioning

confidence: 99%

Hyperfine structure of Li andBe+

Yerokhin

2008

Phys. Rev. A

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A large-scale relativistic configuration-interaction (CI) calculation is performed for the magneticdipole and the electric-quadrupole hyperfine structure splitting in 7,6 Li and 9 Be + . Numerical results for the 2 2 S, 3 2 S, 2 2 P 1/2 , and 2 2 P 3/2 states are reported. The CI calculation based on the Dirac-Coulomb-Breit Hamiltonian is supplemented with separate treatments of the QED, nuclearmagnetization distribution, recoil, and negative-continuum effects.

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“…References [80,81] constitute the first applications of the CAS-MCDHF model in atomic theory. In both cases the systems under study were very light (i.e.…”

Section: Complete Active Space For Light Systemsmentioning

confidence: 99%

“…In both cases an attempt was made to extrapolate the systematic expansions of the active set, so as to achieve the level of approximation which might be called an MCDHF limit, bearing in mind that this concept is somewhat more fuzzy than its non-relativistic counterpart, and perhaps a "no-pair" MCDHF limit (see section IV) would be a better description. Within the limitations of the model (among several factors, the distribution of electromagnetic moments inside the nucleus (Bohr-Weisskopf effect [121]) constitutes the primary limitation of the accuracy of the calculations of atomic hyperfine structures; they have drawn much attention in recent years -see references [134][135][136][137][138][139][140][141][142] -but the fact is that these distributions are generally unknown) and bearing in mind that within the domain of light, neutral atoms non-relativistic methods have several advantages over fully relativistic Dirac-Hartree-Fock methods, the values obtained in papers [80] and [81] are nearly as accurate as the results obtained within the semi-relativistic HartreeFock [126] and Hylleraas models [25].…”

Section: Complete Active Space For Light Systemsmentioning

confidence: 99%

Ab initioMCDHF calculations of electron–nucleus interactions

et al. 2015

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1 AbstractWe present recent advances in the development of atomic ab initio multiconfiguration Dirac-HartreeFock (MCDHF) theory, implemented in the GRASP relativistic atomic structure code. For neutral atoms, the deviations of properties calculated within the Dirac-Hartree-Fock method (based on independent particle model of an atomic cloud) are usually dominated by electron correlation effects, i. e. the non-central interactions of individual electrons. We present the recent advances in accurate calculations of electron correlation effects in small, medium, and heavy neutral atoms. We describe methods of systematic development of multiconfiguration expansions leading to systematic, controlled improvement of the accuracy of the ab initio calculations. These methods originate from the concept of the Complete Active Space model within the Dirac-Hartree-Fock theory, which, at least in principle, permits fully relativistic calculations with full account of electron correlation effects. The calculations within the Complete Active Space model on currently available computer systems are feasible only for very light systems. For heavier atoms or ions with more than a few electrons, restrictions have to be imposed on the multiconfiguration expansions. We present methods and tools, which are designed to extend the numerical calculations in a controlled manner, where multiconfiguration expansions account for all leading electron correlation effects. We show examples of applications of the GRASP code to calculations of hyperfine structure constants, but the code may be used for calculations of arbitrary bound-state atomic properties. In recent years it has been applied to calculations of atomic and ionic spectra (transition energies and rates), to determinations of nuclear electromagnetic moments, as well as to calculations related to interactions of bound electrons with nuclear electromagnetic moments leading to violations of discrete symmetries.

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Effects of electron correlation, relativity, and nuclear structure on hyperfine constants ofBe+andF6

Cited by 35 publications

References 53 publications

Comment on the magnetic dipole hyperfine interaction in the gold atom ground state

Comment on the magnetic dipole hyperfine interaction in the gold atom ground state

Hyperfine structure of Li andBe+

Ab initioMCDHF calculations of electron–nucleus interactions

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