Computational atomic physics continues to play a crucial role in both increasing the understanding of fundamental physics (e.g., quantum electrodynamics and correlation) and producing atomic data for interpreting observations from large-scale research facilities ranging from fusion reactors to high-power laser systems, space-based telescopes and isotope separators. A number of different computational methods, each with their own strengths and weaknesses, is available to meet these tasks. Here, we review the relativistic multiconfiguration method as it applies to the General Relativistic Atomic Structure Package [grasp2018, C. Froese Fischer, G. Gaigalas, P. Jönsson, J. Bieroń, Comput. Phys. Commun. (2018). DOI: 10.1016/j.cpc.2018.10.032]. To illustrate the capacity of the package, examples of calculations of relevance for nuclear physics and astrophysics are presented.

Grasp is a software package in Fortran 95, adapted to run in parallel under MPI, for research in atomic physics. The basic premise is that, given a wave function, any observed atomic property can be computed. Thus, the first step is always to determine a wave function. Different properties challenge the accuracy of the wave function in different ways. This software is distributed under the MIT Licence.

Astronomical spectroscopy has recently expanded into the near-infrared (nIR) wavelength region, raising the demands on atomic transition data. The interpretation of the observed spectra largely relies on theoretical results, and progress towards the production of accurate theoretical data must continuously be made. Spectrum calculations that target multiple atomic states at the same time are by no means trivial. Further, numerous atomic systems involve Rydberg series, which are associated with additional difficulties. In this work, we demonstrate how the challenges in the computations of Rydberg series can be handled in large-scale multiconfiguration Dirac–Hartree–Fock (MCDHF) and relativistic configuration interaction (RCI) calculations. By paying special attention to the construction of the radial orbital basis that builds the atomic state functions, transition data that are weakly sensitive to the choice of gauge can be obtained. Additionally, we show that the Babushkin gauge should not always be considered as the preferred gauge, and that, in the computations of transition data involving Rydberg series, the Coulomb gauge could be more appropriate for the analysis of astrophysical spectra. To illustrate the above, results from computations of transitions involving Rydberg series in the astrophysically important C IV and C III ions are presented and analyzed.

In the fusion-evaporation reaction Ca-40+Mg-24 at 104 MeV beam energy, excited states have been observed for the first time in the isotope Ga-31(61)30. The experimental setup comprised the Ge array CLARION, a recoil mass spectrometer and, in its focal plane, an ionization chamber. Five transitions in Ga-61 are identified, out of which a cascade of three transitions has been established by means of recoil-gammagamma coincidences. The strong transitions at 271 keV in Ga-61 and 124 keV in Zn-61 are viewed as the "mirror" 5/2(-)-->3/2(-) ground-state transitions. The rather large energy difference of 150 keV is suggested to arise from Coulomb monopole contributions. Shell-model calculations support this interpretation

We modified the Hfs92 code of the GRASP package in order to describe the magnetic octupole hyperfine interaction. To illustrate the utility of the modified code, we carried out state-of-the-art calculations of the electronic factors of the magnetic octupole hyperfine interaction constants for levels in the ground configuration of the Bi atom. The nuclear magnetic octupole moment of the ${}^{209}$Bi isotope was extracted by combining old measurements of the hyperfine structures of $6p^3{}^4{S}_{3/2}^o$ [Hull, R.; Brink, G. Phys. Rev. A 1970, 1, 685] and ${}^2{P}_{3/2}^o$ [Landman, D.A.; Lurio, A. Phys. Rev. A 1970, 1, 1330] using the atomic-beam magnetic-resonance technique with our theoretical electronic factors. The present extracted octupole moment was consistent with all the available values but the one obtained in the single-particle nuclear shell model approximation. This observation supports the previous finding that nuclear many-body effects, such as the core polarization, significantly contribute to the nuclear magnetic octupole moment in the case of ${}^{209}$Bi.

Excited states in the proton drip line nucleus Ga 61 were populated via the fusion-evaporation reaction Mg 24 ( Ca 40 , p 2 n ) Ga 61 . The experimental setup at Argonne National Laboratory comprised a novel combination of the Gammasphere array with two CD-shaped double-sided Si-strip detectors inside the Microball CsI(Tl) charged-particle detection array, as well as the Neutron-Shell liquid scintillators and the Fragment Mass Analyzer. Owing to the setup’s unprecedented in-beam proton spectroscopy and tracking capabilities, a coincidence between a 957.6(5)-keV γ ray and a 1.876(24)-MeV proton line was observed, which identifies the quasibound proton π g 9 / 2 single-particle state in Ga 61 at E x = 2150 ( 34 ) keV . This probes isospin symmetry at the limit of nuclear binding by providing a unique challenge for the shell-model interpretation of mirror nuclei beyond doubly magic Ni 56 .