Spectra of barium, radium, and element 120: Application of the combined correlation-potential, singles-doubles, and configuration-interaction<i>ab initio</i>methods

Ginges, J. S. M.; Dzuba, V. A.

doi:10.1103/physreva.91.042505

Cited by 28 publications

(39 citation statements)

References 54 publications

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“…[8] and the importance of these effects were noted. The very large corrections for d levels were seen in our recent work on the spectra of the alkaline earths [20]. The relaxation effect has also been shown to be important in the transition frequencies of severaland many-electron highly-charged ions [10,33], particularly for transitions involving d levels [34], although the relative size of the corrections seen there is significantly smaller than what we have observed in neutral atoms.…”

Section: Core Relaxationcontrasting

confidence: 43%

“…There are a number of recent works where QED radiative corrections have been included into the many-body problem using one or other of these radiative potentials (e.g., [18][19][20][21]). However, there has as yet been no indepth study of the interplay between radiative corrections and many-body effects or of the breakdown of different terms.…”

Section: Introductionmentioning

confidence: 99%

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QED radiative corrections and many-body effects in atoms: vacuum polarization and binding energy shifts in alkali metals

Ginges

Berengut

2016

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

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We calculate vacuum polarization corrections to the binding energies in neutral alkali atoms Na through to the superheavy element E119. We employ the relativistic Hartree-Fock method to demonstrate the importance of relaxation of the electronic core and the correlation potential method to study the effects of second and higher orders of perturbation theory. These many-body effects are sizeable for all orbitals, though particularly important for orbitals with angular momentum quantum number l > 0. The orders of magnitude enhancement for d waves produces shifts that, for Rb and the heavier elements, are larger than those for p waves and only an order of magnitude smaller than the s-wave shifts. The many-body enhancement mechanisms that operate for vacuum polarization apply also to the larger self-energy corrections.

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Section: Core Relaxationcontrasting

confidence: 43%

Section: Introductionmentioning

confidence: 99%

QED radiative corrections and many-body effects in atoms: vacuum polarization and binding energy shifts in alkali metals

Ginges

Berengut

2016

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

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“…In our studies, [23,29,32] (one can also compare also the excitation energies for the superheavy element 120 atom in Refs. [72][73][74][75][76]), the ECPP accuracy was found notably lower that the GRECP one. Later such a drawback of the ECPPs was attributed to the used Wood-Boring approximation [77] instead of the Dirac-Coulomb(-Breit) Hamiltonian, the small number of Gaussians in ECPP expansions, and using the two-step fitting procedure for the scalar-relativistic and spin-orbit ECPP parts instead of the one-step procedure at the two-component level [78][79][80] and the new more accurate ECPP were generated.…”

Section: Atomic Tests Of Grecp Accuracymentioning

confidence: 99%

Generalized relativistic effective core potentials for actinides

Mosyagin

Zaitsevskii

Skripnikov

et al. 2015

Int J of Quantum Chemistry

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Actinide compounds are very intriguing objects for the quantum chemistry because, on the one hand, these compounds are of great scientific and technological interest and, on the other hand, quantitative first principle based modeling of their electronic structure is extremely difficult because of strong relativistic effects and complicated electron correlation pattern. The efficiency of high-level all-electron relativistic methods in applications to complex actinide systems of practical interest is questionable and more economical but sufficiently accurate approaches to the studies of such systems are preferable. Recently, generalized relativistic effective core potentials (GRECPs) have been generated for actinides to perform accurate calculations of electronic structure and properties of their compounds with moderate computational cost. The accuracy of different GRECP versions is analyzed in atomic calculations and their applications to molecular and cluster calculations are reviewed. The results are compared with available experimental data and other theoretical studies.

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“…See, e.g., Ref. [19] where radiative corrections were estimated for the heavy alkaline-earth metals.…”

Section: Discussionmentioning

confidence: 99%

“…This potential has been implemented in a number of calculations, including in the calculation of the parityviolating amplitude in Cs [8] and other atoms and ions [17], in the spectra of heavy and superheavy atoms [18][19][20], and in highly charged ions [21]. It has also been applied in Ref.…”

Section: Introductionmentioning

confidence: 99%

Atomic many-body effects and Lamb shifts in alkali metals

Ginges

Berengut

2016

Phys. Rev. A

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We present a detailed study of the radiative potential method [V. V. Flambaum and J. S. M. Ginges, Phys. Rev. A 72, 052115 (2005)], which enables the accurate inclusion of quantum electrodynamics (QED) radiative corrections in a simple manner in atoms and ions over the range 10 Z 120, where Z is the nuclear charge. Calculations are performed for binding energy shifts to the lowest valence s, p, and d waves over the series of alkali-metal atoms Na to E119. The high accuracy of the radiative potential method is demonstrated by comparison with rigorous QED calculations in frozen atomic potentials, with deviations on the level of 1%. The many-body effects of core relaxation and second-and higher-order perturbation theory on the interaction of the valence electron with the core are calculated. The inclusion of many-body effects tends to increase the size of the shifts, with the enhancement particularly significant for d waves; for K to E119, the self-energy shifts for d waves are only an order of magnitude smaller than the s-wave shifts. It is shown that taking into account many-body effects is essential for an accurate description of the Lamb shift.

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Spectra of barium, radium, and element 120: Application of the combined correlation-potential, singles-doubles, and configuration-interactionab initiomethods

Cited by 28 publications

References 54 publications

QED radiative corrections and many-body effects in atoms: vacuum polarization and binding energy shifts in alkali metals

QED radiative corrections and many-body effects in atoms: vacuum polarization and binding energy shifts in alkali metals

Generalized relativistic effective core potentials for actinides

Atomic many-body effects and Lamb shifts in alkali metals

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