| 1. |
- Bengtsson, Peter, et al.
(författare)
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Energy structure and transition rates in the Ne-like sequence from relativistic CI calculations
- 2012
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Ingår i: Europhysics Conference Abstracts;36C. - : European Physical Society. ; , s. 128-128
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Konferensbidrag (övrigt vetenskapligt/konstnärligt)abstract
- Atomic data are important in astrophysical applications and transition rates can be used in the determination of element abundances and plasma diagnostics. To provide for the extensive data needs a number of general computer codes such as SUPERSTRUCTURE, CIV3, and ATSP2K have been developed. As an alternative to these codes, which all rely on the Breit-Pauli approximation, the fully relativistic GRASP2K code can be used. GRASP2K is based on the multiconfiguration Dirac-Hartree-Fock method and implements a bi-orthogonal transformation method that permits initial and final states in a transition array to be optimized separately, which, in many cases, leads to more accurate values of the resulting rates. The GRASP2K package also contains modules to compute diagonal and off-diagonal hyperfine interaction constants, isotope shifts, Land´e gJ factors, and splittings of magnetic sub-state in intermediate and strong magnetic fields. In this work, GRASP2K has been applied to provide highly accurate spectroscopic data for ions in the Ne-like sequence between Mg III and Kr XXVII. Valence, core-valence, and core-core correlation effects were accounted for through SD-MR expansions to increasing sets of active orbitals. In Mg III, Al IV, Si V, P VI, S VII, and Ar IX, for which experimental energies are known to high accuracy, the mean error in the calculated energies is only 0.011%. For ions with no available experimental energy levels the calculated values should be most valuable in various applications. The high accuracy of the calculated energies makes it possible, in some cases, to to point out experimental values that are in error. Babushkin (length) and Coulomb (velocity) forms of transition rates are computed and agree to within a few percent for the majority of the allowed transitions. Computed lifetimes for states belonging to the 2p33s and 2p53d configurations are in good agreement with values from beam-foil measurements as well as from accurate MCHF Breit-Pauli calculations.
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| 2. |
- Bieron, Jacek, et al.
(författare)
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Ab initio calculations of the hyperfine structure of zinc and evaluation of the nuclear quadrupole moment Q(Zn-67)
- 2018
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Ingår i: Physical Review A: covering atomic, molecular, and optical physics and quantum information. - : American Physical Society. - 2469-9926 .- 2469-9934. ; 97:6
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Tidskriftsartikel (refereegranskat)abstract
- The relativistic multiconfiguration Dirac-Hartree-Fock and the nonrelativistic multiconfiguration Hartree-Fock methods have been employed to calculate the magnetic dipole and electric quadrupole hyperfine structure constants of zinc. The calculated electric field gradients for the 4s4p P-3(1)degrees and 4s4p P-3(2)degrees states, together with experimental values of the electric quadrupole hyperfine structure constants, made it possible to extract a nuclear electric quadrupole moment Q((67) Zn) = 0.122(10) b. The error bar was evaluated in a quasistatistical approach-the calculations were carried out with 11 different methods, and then the error bar was estimated from the differences between the results obtained with those methods.
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| 3. |
- 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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| 4. |
- Bieron, Jacek, et al.
(författare)
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Computational Atomic Structure
- 2012
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Ingår i: Program and Abstracts. ; , s. 56-56
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Konferensbidrag (övrigt vetenskapligt/konstnärligt)abstract
- There is an increasing demand for accurate atomic data due to advancements in experimental techniques and investments in large scale research facilities. In astrophysics the quality and resolution of solar and stellar spectra has so improved that the accuracy of atomic data is frequently a limiting factor in the interpretation. Accurate atomic data are also required in plasma physics and in other emerging areas such as laser spectroscopy on isotope separators, X-ray lithography, and lighting research. The needs include accurate transition energies, fine- and hyperfine structures, isotope shifts as well as parameters related to interaction with external magnetic fields. Also there is a constant need for transition rates between excited states. Data are needed for a wide range of elements and ionization stages. To meet the demands for accurate atomic data the COMPutational Atomic Structure (COMPAS) group has been formed. The group is involved in developing state of the art computer codes for atomic calculations in the non-relativistic scheme with relativistic corrections in the Breit-Pauli approximation [1] as well as in the fully relativistic domain. Here we describe new developments of the GRASP2K relativistic atomic structure code [2, 3]. We present results for a number of systems and properties to illustrate the potential and restriction of computational atomic structure. Among the properties are hyperfine structures and hyperfine quenched rates, Zeeman splittings in intermediate fields, isotope shifts and transition rates [4]. We also discuss plans for future code developments.
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| 5. |
- 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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| 6. |
- Ekman, Jörgen, et al.
(författare)
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Calculations with spectroscopic accuracy : energies, transition rates, and Landé g_J-factors in the carbon isoelectronic sequence from Ar XIII to Zn XXV
- 2014
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Ingår i: Astronomy and Astrophysics. - : EDP Sciences. - 0004-6361 .- 1432-0746. ; 564
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Tidskriftsartikel (refereegranskat)abstract
- Extensive self-consistent multiconfiguration Dirac-Hartree-Fock (MCDHF) calculations and subsequent relativistic configuration in- teraction calculations are performed for 262 states belonging to the 15 configurations 2s22p2, 2s2p3, 2p4, 2s22p3l, 2s2p23l, 2p33l and 2s22p4l (l = 0,1,2) in selected carbon-like ions from Ar XIII to Zn XXV. Electron correlation effects are accounted for through large configuration state function expansions. Calculated energy levels are compared with existing theoretical calculations and data from the Chianti and NIST databases. In addition, Landé gJ -factors and radiative electric dipole transition rates are given for all ions. The accuracy of the calculations are high enough to facilitate the identification of observed spectral lines.
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| 7. |
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| 8. |
- Filippin, Livio, et al.
(författare)
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Multiconfiguration calculations of electronic isotope-shift factors in Zn I
- 2017
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Ingår i: Physical Review A: covering atomic, molecular, and optical physics and quantum information. - : American Physical Society. - 2469-9926 .- 2469-9934. ; 96:4
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Tidskriftsartikel (refereegranskat)abstract
- The present work reports results from systematic multiconfiguration Dirac-Hartree-Fock calculations of electronic isotope-shift factors for a set of transitions between low-lying states in neutral zinc. These electronic quantities, together with observed isotope shifts between different pairs of isotopes, provide the changes in mean-square charge radii of the atomic nuclei.Within this computational approach, different models for electron correlation are explored in a systematic way to determine a reliable computational strategy and to estimate theoretical error bars of the isotope-shift factors.
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| 9. |
- Fischer, Charlotte Froese, et al.
(författare)
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Advanced multiconfiguration methods for complex atoms : I. Energies and wave functions
- 2016
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Ingår i: Journal of Physics B: Atomic, Molecular and Optical Physics. - : IOP Publishing. - 0953-4075 .- 1361-6455. ; 49:18
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Forskningsöversikt (refereegranskat)abstract
- Multiconfiguration wave function expansions combined with configuration interaction methods are a method of choice for complex atoms where atomic state functions are expanded in a basis of configuration state functions. Combined with a variational method such as the multiconfiguration Hartree-Fock (MCHF) or multiconfiguration Dirac-Hartree-Fock (MCDHF), the associated set of radial functions can be optimized for the levels of interest. The present review updates the variational MCHF theory to include MCDHF, describes the multireference single and double process for generating expansions and the systematic procedure of a computational scheme for monitoring convergence. It focuses on the calculations of energies and wave functions from which other atomic properties can be predicted such as transition rates, hyperfine structures and isotope shifts, for example.
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| 10. |
- Fischer, Charlotte Froese, et al.
(författare)
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Core Effects on Transition Energies for 3dk Configurations in Tungsten Ions
- 2017
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Ingår i: Atoms. - : MDPI. - 2218-2004. ; 5:1
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Tidskriftsartikel (refereegranskat)abstract
- All energy levels of the 3k = 1,2,..., 8, 9, configurations for tungsten ions, computed using the GRASP2K fully relativistic code based on the variational multiconfiguration Dirac-Hartree-Fock method, are reported. Included in the calculations are valence correlation where all orbitals are considered to be valence orbitals, as well as core-valence and core-core effects from the subshells. Results are compared with other recent theory and with levels obtained from the wavelengths of lines observed in the experimental spectra. It is shown that the core correlation effects considerably reduce the disagreement with levels linked directly to observed wavelengths, but may differ significantly from the NIST levels, where an unknown shift of the levels could not be determined from experimental wavelengths. For low values of k, levels were in good agreement with relativistic many-body perturbation levels, but for, the present results were in better agreement with observation.
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