Natural orbitals in multiconfiguration calculations of hyperfine-structure parameters

Sacha Schiffmann, Michel Godefroid, Jörgen Ekman, Per Jönsson, Charlotte Froese Fischer

Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskriftPeer review

3 Citeringar (SciVal)

Sammanfattning

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.

Originalspråkengelska
Artikelnummer062510
TidskriftPhysical Review A
Volym101
Utgåva6
DOI
StatusPublished - 2020

Ämnesklassifikation (UKÄ)

  • Atom- och molekylfysik och optik

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