| 1. |
- Bieron, Jacek, et al.
(författare)
-
Ab initio calculations of the hyperfine structure of zinc and evaluation of the nuclear quadrupole moment Q(Zn-67)
- 2018
-
Ingår i: Physical Review A: covering atomic, molecular, and optical physics and quantum information. - : American Physical Society. - 2469-9926 .- 2469-9934. ; 97:6
-
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.
|
|
| 2. |
- Filippin, Livio, et al.
(författare)
-
Core correlation effects in multiconfiguration calculations of isotope shifts in Mg I
- 2016
-
Ingår i: Physical Review A: covering atomic, molecular, and optical physics and quantum information. - : American Physical Society. - 2469-9926 .- 2469-9934. ; 93:6
-
Tidskriftsartikel (refereegranskat)abstract
- The present work reports results from systematic multiconfiguration Dirac-Hartree-Fock calculations of isotope shifts for several well-known transitions in neutral magnesium. Relativistic normal and specific mass shift factors as well as the electronic probability density at the origin are calculated. Combining these electronic quantities with available nuclear data, energy and transition level shifts are determined for the Mg26−Mg24 pair of isotopes. Different models for electron correlation are adopted. It is shown that, although valence and core-valence models provide accurate values for the isotope shifts, the inclusion of core-core excitations in the computational strategy significantly improves the accuracy of the transition energies and normal mass shift factors.
|
|
| 3. |
- Filippin, Livio, et al.
(författare)
-
Multiconfiguration calculations of electronic isotope shift factors in Al I
- 2016
-
Ingår i: Physical Review A. Atomic, Molecular, and Optical Physics. - : American Physical Society. - 1050-2947 .- 1094-1622. ; 94:6 : 062508
-
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 levels of neutral aluminium. 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. Two computational approaches are adopted for the estimation of the mass- and field-shift factors. Within these approaches, 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.
|
|
| 4. |
- Filippin, Livio, et al.
(författare)
-
Multiconfiguration calculations of electronic isotope-shift factors in Zn I
- 2017
-
Ingår i: Physical Review A: covering atomic, molecular, and optical physics and quantum information. - : American Physical Society. - 2469-9926 .- 2469-9934. ; 96:4
-
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.
|
|
| 5. |
- Schiffmann, Sacha, et al.
(författare)
-
POLALMM : A program to compute polarizabilities for nominal one-electron systems using the Lagrange-mesh method
- 2020
-
Ingår i: Computer Physics Communications. - : Elsevier BV. - 0010-4655. ; 256
-
Tidskriftsartikel (refereegranskat)abstract
- We present a program to compute polarizabilities of nominal one-electron systems using the Lagrange-mesh method (LMM) (Baye, 2015), that was used by Filippin et al., (2018). A semiempirical-core-potential approach is implemented, ultimately solving a Dirac-like equation by diagonalizing the corresponding Hamiltonian matrix. In order to build the core potential, the core orbitals are obtained from independent calculations using the GRASP2018 package (Fischer et al., 2019). Therefore we provide an easy-to-use interface between the GRASP2018 package and the LMM complete finite basis, allowing to switch easily from one one-electron basis to the other. Program summary: Program Title: POLALMM CPC Library link to program files: http://dx.doi.org/10.17632/6mw5gdwfkt.1 Licensing provisions: MIT license Programming language: Fortran90 Nature of problem: Determination of the dipole and quadrupole polarizabilities. Solution method: We combine a semiempirical-core-potential approach with the numerical Lagrange-mesh method to solve a Dirac-like one-electron equation [2]. The building of the core potential requires the prior knowledge of core orbitals provided by GRASP [3]. Two free parameters are optimized by fitting the computed single-electron valence energies to their experimental reference value. References: [1] The Lagrange-mesh method, D. Baye, Phys. Rep. 565 (2015) 1-107 [2] Relativistic semiempirical-core-potential calculations in Ca+, Ba+ and Sr+ ions on Lagrange meshes, L. Filippin, S. Schiffmann, J. Dohet-Eraly, D. Baye and M. Godefroid, Phys. Rev. A 97 (2018) 012506 [3] GRASP2018 - A Fortran 95 version of the General Relativistic Atomic Structure Package, C. Froese Fischer, G. Gaigalas, P. Jönsson and J. Bieroń, Comput. Phys. Commun. 237 (2019) 184-187
|
|
