| 1. |
- Bieron, Jacek, et al.
(författare)
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Ab initio MCDHF calculations of electron-nucleus interactions
- 2015
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Ingår i: Physica Scripta. - : Institute of Physics Publishing (IOPP). - 0031-8949 .- 1402-4896. ; 90:5
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Tidskriftsartikel (refereegranskat)abstract
- We present recent advances in the development of atomic ab initio multiconfiguration Dirac– Hartree–Fock theory, implemented in the GRASP relativistic atomic structure code. For neutral atoms, the deviations of properties calculated within the Dirac–Hartree–Fock (DHF) 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 (CAS) model within the DHF theory, which, at least in principle, permits fully relativistic calculations with full account of electron correlation effects. The calculations within the CAS 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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| 2. |
- Bieron, Jacek, et al.
(författare)
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Multiconfiguration Dirac-Hartree-Fock calculations of the electric dipole moment of radium induced by the nuclear Schiff moment
- 2009
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Ingår i: Physical Review A. Atomic, Molecular, and Optical Physics. - : American Physical Society. - 1050-2947 .- 1094-1622. ; 80:1
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Tidskriftsartikel (refereegranskat)abstract
- The multiconfiguration Dirac-Hartree-Fock theory has been employed to calculate the electric dipole moment of the 7s6d 3D2 state of radium induced by the nuclear Schiff moment. The results are dominated by valence and core-valence electron correlation effects. We show that the correlation effects can be evaluated in a converged series of multiconfiguration expansions.
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| 3. |
- Li, Jiguang, et al.
(författare)
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Mass and field isotope shift parameters for the 2s-2p resonance doublet of Lithium-like ions
- 2012
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Ingår i: Book of Abstracts. ; , s. 219-219
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Konferensbidrag (övrigt vetenskapligt/konstnärligt)abstract
- Recently, it was shown that the dielectronic recombination measurements can be used for accurately inferring changes in the nuclear mean-square charge radii of highly-charged lithium-like neodymium [1]. To make use of this method for other elements and isotopes, mass and field isotope shift calculations are required in order to derive information about the nuclear charge distributions. In this work [2], we estimate the relativistic mass and field isotope shift factors for the two 2s2 S1/2−2p 2Po 1/2,3/2 transitions along the lithium isoelectronic sequence using the GRASP2K package [3, 4] based on the multiconfiguration Dirac-Hartree-Fock method. The detailed comparisons with the MCDF-gme [5] calculations and others will be illustrated. Adopting the calculated electronic parameters of isotope shifts, we analyze the competition between the mass and field shift contributions for the 2s − 2p resonance doublet along the isoelectronic sequence, with the assistance of the empirical relations between Z and the nuclear properties. It is found that the mass shifts and the field shifts possess similar orders of magnitude in the Z < 40 range, so that one should consider both of them for a relevant analysis of isotope shifts. The field shift contribution grows rapidly towards the high-Z region and becomes quickly dominant. Discussions are also made for the 2s 2S1/2 − 2p 2Po 1/2,3/2 line isotope shifts in the case of 150,142 Nd 57+ where the experimental values are available. The present results show that the higher-order nuclear moments often neglected in the calculation of the field shift should be considered for very highly charged ions in order to extract the δ⟨r2⟩ values from experiments.
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| 4. |
- Li, Jiguang, et al.
(författare)
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Mass and field isotope shift parameters for the 2s - 2p resonance doublet of lithium-like ions (Göteborg)
- 2012
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Ingår i: Europhysics Conference Abstracts;36C. - : European Physical Society. ; , s. 76-76, s. 92-92
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Konferensbidrag (övrigt vetenskapligt/konstnärligt)abstract
- Dielectronic recombination measurements have been proven to be a sensitive tool for deducing changes in the nuclear mean-square charge radii of highly-charged lithium-like neodymium. To make use of this method for other elements and isotopes, mass and field isotope shift calculations are required in order to derive information about the nuclear charge distributions. In this work, we estimate and discuss the relativistic mass and field isotope shift factors for the two 2s 2S1/2−2p 2Po 1/2,3/2 transitions along the lithium isoelectronic sequence. Using the GRASP2K package based on the multi-configuration Dirac-Fock method, the electron correlation and the Breit interaction are taken systematically into account in all the calculations. Adopting the calculated electronic parameters of isotope shifts, we qualitatively analyze the competition between the mass and field shift contributions for the 2s − 2p resonance doublet along the isoelectronic sequence, with the assistance of some empirical relations between Z and the nuclear properties. It is found that the mass shifts and the field shifts possess similar orders of magnitude in the Z < 40 range, so that one should consider both of them for a relevant analysis of isotope shifts, especially for extracting the nuclear mean-square charge radii. The field shift contribution grows rapidly towards the high-Z region and becomes quickly dominant. Quantitative discussions are also made for the 2s 2S1/2 − 2p 2Po 1/2,3/2 line isotope shifts in the case of 150,142Nd57+ for which experimental values are available. The present results show that the higher-order nuclear moments often neglected in the calculation of the field shift should be considered for very highly charged ions in order to extract the δhr2i values from experiments. The consistency between GRASP2K and MCDF-gme results will be illustrated.
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| 5. |
- Li, Jiguang, et al.
(författare)
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Mass- and field-shift isotope parameters for the 2s-2p resonance doublet of lithium-like ions
- 2012
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Ingår i: Physical Review A. Atomic, Molecular, and Optical Physics. - : Americal Physical Society. - 1050-2947 .- 1094-1622. ; 86:2
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Tidskriftsartikel (refereegranskat)abstract
- It was recently shown that dielectronic recombination measurements can be used for accurately inferring changes in the nuclear mean-square charge radii of highly charged lithiumlike neodymium [ Brandau et al. Phys. Rev. Lett. 100 073201 (2008)]. To make use of this method to derive information about the nuclear charge distribution for other elements and isotopes, accurate electronic isotope shift parameters are required. In this work, we calculate and discuss the relativistic mass- and field-shift factors for the two 2s 2S1/2-2p 2P1/2,3/2o transitions along the lithium isoelectronic sequence. Based on the multiconfiguration Dirac-Hartree-Fock method, the electron correlation and the Breit interaction are taken into account systematically. The analysis of the isotope shifts for these two transitions along the isoelectronic sequence demonstrates the importance and competition between the mass shifts and the field shifts.
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