The JJ2LSJ program, which is important not only for the GRASP2K package but for the atom theory in general, is presented. The program performs the transformation of atomic state functions(ASFs) from a jj-coupled CSF basis into an LSJ-coupled CSF basis. In addition, the program implements a procedure that assigns a unique label to all energy levels. Examples of how to use the JJ2LSJ program are given. Several cases are presented where there is a unique labeling problem.

Atomic data, such as wavelengths, spectroscopic labels, broadening parameters and transition rates, are necessary for many applications, especially in plasma diagnostics, and for interpreting the spectra of distant astrophysical objects. The experiment with its limited resources is unlikely to ever be able to provide a complete dataset on any atomic system. Instead, the bulk of the data must be calculated. Based on fundamental principles and well-justified approximations, theoretical atomic physics derives and implements algorithms and computational procedures that yield the desired data. We review progress and recent developments in fully-relativistic multiconfiguration Dirac–Hartree–Fock methods and show how large-scale calculations can give transition energies of spectroscopic accuracy, i.e., with an accuracy comparable to the one obtained from observations, as well as transition rates with estimated uncertainties of a few percent for a broad range of ions. Finally, we discuss further developments and challenges.

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.

Aims. We present extensive energy level and transition data for the Ce IV spectrum. By providing accurate atomic data, we evaluate the impact of atomic data on the opacity in the neutron star merger ejecta. Methods. We performed energy spectra and transition data calculations using the GRASP2018 package, which is based on the multiconfiguration Dirac–Hartree–Fock and relativistic configuration interaction methods, and the HULLAC code, which is based on a parametric potential method. Results. We present energy spectra calculated for the 225 levels for the Ce³⁺ ion. Energy levels are compared with recommended values from the NIST Atomic Spectra Database and other available works. The root-mean-square (rms) deviations obtained for the GRASP2018 energy levels of the 5p⁶nl configurations from the NIST data are 1270 cm⁻¹. The rms deviations for the HULLAC results from the NIST data are 5780 cm⁻¹. Furthermore, electric dipole (E1) transition data, line strengths, weighted oscillator strengths, and transition rates are computed between the above levels. The computed transition rates are compared with other theoretical computations. We also evaluate the accuracy of the wave functions and transition parameters by analyzing the dependencies of the line strength S on the gauge parameter G. The gauge dependency method also allows us to determine the transitions for which the ratio between the Babushkin and Coulomb gauges shows real agreement between forms and the transitions for which the agreement between both gauges is random. Using the GRASP2018 and HULLAC data, the opacities in the neutron star merger ejecta are also calculated. We find that the opacity of Ce IV is higher than that presented by previous works, which is because of the higher completeness of our atomic data. Although the differences in the energy levels and transition probabilities cause different features in the opacity spectrum, the Planck mean opacities of both data sets agree within 20%.

We present extensive energy levels (1110 levels) and transition data for the Pr iv. We also show the effect of such atomic data on opacity for neutron star (NS) merger. We performed energy spectra and transition data calculations using the GRASP2018 package, which is based on the multiconfiguration Dirac–Hartree–Fock and relativistic configuration interaction methods. Using the GRASP2018 data, the opacities in the NS merger ejecta containing pure Pr are calculated. Energy levels are compared with recommended values from the NIST Atomic Spectra Database and other available works. Furthermore, electric dipole (E1) transition data, line strengths, weighted oscillator strengths, and transition rates are computed between the above levels. We estimate the uncertainties of the computed line strengths giving the accuracy class. The computed line strengths are also compared with other theoretical computations. We proposed few ways to estimate the uncertainties of the line strengths of the E1 transitions. Our calculation for opacity for a typical condition of NS merger ejecta at t ∼ 1 d shows that the Planck mean opacity of Pr^{3 +} reaches |$\sim 1\, \rm cm^{2}\, g^{-1}$| at |$T\, \sim \, 15000$| K. The opacity is higher than that by the previous studies, thanks to the higher completeness of the atomic data. We also highlight the importance of accurate atomic data for the opacity by comparing it with the opacity using the atomic calculation from HULLAC. Moreover, we identify the important configurations, especially for the transitions between the high-lying levels for the opacity of 3⁺ ionized lanthanides.

Lanthanides play most important roles in the opacities for kilonova, ultraviolet-optical-infrared emission from neutron star mergers. Although several efforts have been made to construct atomic data, the accuracy in the opacity is not fully assessed and understood. In this paper, we perform atomic calculations for singly ionized lanthanides with improved strategies, aiming at understanding the physics of the lanthanide opacities in kilonova ejecta and necessary accuracy in atomic data. Our results show systematically lower energy level distributions as compared with our previous study (Paper I). As a result, the opacities evaluated with our new results are higher by a factor of up to 3 − 10, depending on the element and wavelength range. For a lanthanide-rich element mixture, our results give a higher opacity than that in Paper I by a factor of about 1.5. We also present opacities by using the results of ab-initio atomic calculations by using Grasp2K code. In general, our new opacities show good agreements with those with ab-initio calculations. We identify that structure of the lanthanide opacities are controlled by transition arrays among several configurations, for which derivation of accurate energy level distribution is important to obtain reliable opacities.