Natural orbitals in multiconfiguration calculations of hyperfine-structure parameters
(2020) In Physical Review A 101(6).- Abstract
We are reinvestigating the hyperfine structure of sodium using a fully relativistic multiconfiguration approach. In the fully relativistic approach, the computational strategy somewhat differs from the original nonrelativistic counterpart used by P. Jönsson, Phys. Rev. A 53, 4021 (1996)PLRAAN1050-294710.1103/PhysRevA.53.4021. Numerical instabilities force us to use a layer-by-layer approach that has some broad unexpected effects. Core correlation is found to be significant and therefore should be described in an adequate orbital basis. The natural-orbital basis provides an interesting alternative to the orbital basis from the layer-by-layer approach, allowing us to overcome some deficits of the latter, giving rise to magnetic dipole... (More)
We are reinvestigating the hyperfine structure of sodium using a fully relativistic multiconfiguration approach. In the fully relativistic approach, the computational strategy somewhat differs from the original nonrelativistic counterpart used by P. Jönsson, Phys. Rev. A 53, 4021 (1996)PLRAAN1050-294710.1103/PhysRevA.53.4021. Numerical instabilities force us to use a layer-by-layer approach that has some broad unexpected effects. Core correlation is found to be significant and therefore should be described in an adequate orbital basis. The natural-orbital basis provides an interesting alternative to the orbital basis from the layer-by-layer approach, allowing us to overcome some deficits of the latter, giving rise to magnetic dipole hyperfine structure constant values, in excellent agreement with observations. Effort is made to assess the reliability of the natural-orbital bases and to illustrate their efficiency.
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- author
- Schiffmann, Sacha LU ; Godefroid, Michel ; Ekman, Jörgen LU ; Jönsson, Per and Fischer, Charlotte Froese LU
- organization
- publishing date
- 2020
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Physical Review A
- volume
- 101
- issue
- 6
- article number
- 062510
- publisher
- American Physical Society
- external identifiers
-
- scopus:85087688895
- ISSN
- 2469-9926
- DOI
- 10.1103/PhysRevA.101.062510
- language
- English
- LU publication?
- yes
- id
- 57ab9d1e-ba1c-4eb0-89fc-88f8006e4d9c
- date added to LUP
- 2020-07-22 11:25:27
- date last changed
- 2022-04-18 23:36:24
@article{57ab9d1e-ba1c-4eb0-89fc-88f8006e4d9c,
abstract = {{<p>We are reinvestigating the hyperfine structure of sodium using a fully relativistic multiconfiguration approach. In the fully relativistic approach, the computational strategy somewhat differs from the original nonrelativistic counterpart used by P. Jönsson, Phys. Rev. A 53, 4021 (1996)PLRAAN1050-294710.1103/PhysRevA.53.4021. Numerical instabilities force us to use a layer-by-layer approach that has some broad unexpected effects. Core correlation is found to be significant and therefore should be described in an adequate orbital basis. The natural-orbital basis provides an interesting alternative to the orbital basis from the layer-by-layer approach, allowing us to overcome some deficits of the latter, giving rise to magnetic dipole hyperfine structure constant values, in excellent agreement with observations. Effort is made to assess the reliability of the natural-orbital bases and to illustrate their efficiency. </p>}},
author = {{Schiffmann, Sacha and Godefroid, Michel and Ekman, Jörgen and Jönsson, Per and Fischer, Charlotte Froese}},
issn = {{2469-9926}},
language = {{eng}},
number = {{6}},
publisher = {{American Physical Society}},
series = {{Physical Review A}},
title = {{Natural orbitals in multiconfiguration calculations of hyperfine-structure parameters}},
url = {{http://dx.doi.org/10.1103/PhysRevA.101.062510}},
doi = {{10.1103/PhysRevA.101.062510}},
volume = {{101}},
year = {{2020}},
}