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Atoms, Volume 12, Issue 6

2024 June - 4 articles

Cover Story: Hyperfine structure constants have many applications but are hard to calculate accurately due to large and canceling contributions from closed core subshells that break up due to electron correlation, as depicted at the top of the cover page.  The canceling contributions lead to large oscillations in computed constants as energy-optimized orbital sets in MCDHF calculation increase. Improved convergence patterns can, however, be obtained by introducing separately optimized and mutually non-orthonormal orbital sets targeting spin- and orbital-polarization effects of the core subshells that are merged with the ordinary energy-optimized orbitals. The convergence of the hyperfine structure constants as functions of increasing orbital sets with the conventional (red) and new method (blue) are depicted for two states in N I. View this paper
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Articles (4)

  • Article
  • Open Access
3 Citations
2,243 Views
20 Pages

Elastic Electron Scattering from Be, Mg, and Ca

  • Mehrdad Adibzadeh,
  • Constantine E. Theodosiou and
  • Nicholas J. Harmon

18 June 2024

We present a comprehensive set of theoretical results for differential, integrated, and momentum transfer cross sections for the elastic scattering of electrons by beryllium, magnesium, and calcium at energies below 1 keV. In addition, we provide She...

  • Article
  • Open Access
2 Citations
2,340 Views
19 Pages

11 June 2024

We analyze theoretically the sensitivity of accelerometry and rotation sensing with a point source interferometer employing large momentum transfer (LMT) and present a design of an inertial measurement unit (IMU) that can measure rotation around and...

  • Review
  • Open Access
1 Citations
2,338 Views
25 Pages

1 June 2024

In this paper, the current status of time-dependent density functional theory (TDDFT)-based calculations for ion–atom collision problems is reviewed. Most if not all reported calculations rely on the semiclassical approximation of heavy particl...

  • Article
  • Open Access
3 Citations
2,550 Views
16 Pages

Natural Orbitals and Targeted Non-Orthogonal Orbital Sets for Atomic Hyperfine Structure Multiconfiguration Calculations

  • Mingxuan Ma,
  • Yanting Li,
  • Michel Godefroid,
  • Gediminas Gaigalas,
  • Jiguang Li,
  • Jacek Bieroń,
  • Chongyang Chen,
  • Jianguo Wang and
  • Per Jönsson

29 May 2024

Hyperfine structure constants have many applications, but are often hard to calculate accurately due to large and canceling contributions from different terms of the hyperfine interaction operator, and also from different closed and spherically symme...

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Atoms - ISSN 2218-2004