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.

Large configuration interaction (CI) calculations can be performed if part of the interaction is treated perturbatively. To evaluate the combined CI and perturbative method, we compute excitation energies for the states in Mg-like iron. Starting from a CI calculation including valence and core-valence correlation effects, it is found that the perturbative inclusion of core-core electron correlation halves the mean relative differences between calculated and observed excitation energies. The effect of the core-core electron correlation is largest for the more excited states. The final relative differences between calculated and observed excitation energies is 0.023%, which is small enough for the calculated energies to be of direct use in line identifications in astrophysical and laboratory spectra.

Multiconfiguration Dirac-Hartree-Fock (MCDHF) calculations and relativistic configuration interaction (RCI) calculations were performed for states of the 3l3l 0, 3l4l 0 and 3s5l configurations in the Mg-like ions Ca IX - As XXII and KrXXV. Valence and core-valence electron correlation effects are accounted for through large configuration state function expansions. Calculated excitation energies are in very good agreement with observations for the lowest levels. For higher lying levels observations are often missing and present energies aid line identification in spectra. Lifetimes and transition data are given for all ions. There is an excellent agreement for both lifetimes and transition data with recent multiconfiguration Hartree-Fock Breit Pauli calculations.

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.

Extensive self-consistent multiconfiguration Dirac-Hartree-Fock (MCDHF) calculations and subsequent relativistic configuration in- teraction calculations are performed for 262 states belonging to the 15 configurations 2s22p2, 2s2p3, 2p4, 2s22p3l, 2s2p23l, 2p33l and 2s22p4l (l = 0,1,2) in selected carbon-like ions from Ar XIII to Zn XXV. Electron correlation effects are accounted for through large configuration state function expansions. Calculated energy levels are compared with existing theoretical calculations and data from the Chianti and NIST databases. In addition, Landé gJ -factors and radiative electric dipole transition rates are given for all ions. The accuracy of the calculations are high enough to facilitate the identification of observed spectral lines.

Energies, E1, M1, E2, M2 transition rates, oscillator strengths, and lifetimes from relativistic configuration interaction calculations are reported for the states of the 2p6, 2p53s, 2p53p, and 2p53d, configurations in all Ne-like ions between Mg III and Kr XXVII. Core–valence and core–core correlation effects are accounted for through single and double excitations to increasing sets of active orbitals. The Breit interaction and leading quantum electrodynamic effects are included as perturbations. The results are compared with experiments and other recent benchmark calculations. In Mg III, Al IV, Si V, P VI, S VII, and Ar IX, for which experimental energies are known to high accuracy, the mean error in the calculated energies is only 0.011%.

Synopsis Extensive multicon guration Dirac-Hartree-Fock (MCDHF) and relativistic con guration interaction (RCI) calculations of energies, transition rates and broadening parameters are reported for Sn II and Sn III, ions which are of importance for plasma modeling. Results are compared with other recent works.

Relativistic configuration interaction (RCI) calculations are performed for 291 states belonging to the configurations 1s22s22p, 1s22s2p2, 1s22p3, 1s22s23l, 1s22s2p3l, 1s22p23l, 1s22s24l , 1s22s2p4l , and 1s22p24l (l = 0, 1,2 and l = 0, 1, 2, 3) in boron-like ions Si X and Ti XVIII to Cu XXV. Electron correlation effects are represented in the wave functions by large configuration state function (CSF) expansions. States are transformed from j j-coupling to LS -coupling, and the LS -percentage compositions are used for labeling the levels. Radiative electric dipole transition rates are given for all ions, leading to massive data sets. Calculated energy levels are compared with other theoretical predictions and crosschecked against the Chianti database, NIST recommended values, and other observations. The accuracy of the calculations are high enough to facilitate the identification of observed spectral lines.

Atomic data are important in astrophysical applications and transition rates can be used in the determination of element abundances and plasma diagnostics. To provide for the extensive data needs a number of general computer codes such as SUPERSTRUCTURE, CIV3, and ATSP2K have been developed. As an alternative to these codes, which all rely on the Breit-Pauli approximation, the fully relativistic GRASP2K code can be used. GRASP2K is based on the multiconfiguration Dirac-Hartree-Fock method and implements a bi-orthogonal transformation method that permits initial and final states in a transition array to be optimized separately, which, in many cases, leads to more accurate values of the resulting rates. The GRASP2K package also contains modules to compute diagonal and off-diagonal hyperfine interaction constants, isotope shifts, Land´e gJ factors, and splittings of magnetic sub-state in intermediate and strong magnetic fields. In this work, GRASP2K has been applied to provide highly accurate spectroscopic data for ions in the Ne-like sequence between Mg III and Kr XXVII. Valence, core-valence, and core-core correlation effects were accounted for through SD-MR expansions to increasing sets of active orbitals. In Mg III, Al IV, Si V, P VI, S VII, and Ar IX, for which experimental energies are known to high accuracy, the mean error in the calculated energies is only 0.011%. For ions with no available experimental energy levels the calculated values should be most valuable in various applications. The high accuracy of the calculated energies makes it possible, in some cases, to to point out experimental values that are in error. Babushkin (length) and Coulomb (velocity) forms of transition rates are computed and agree to within a few percent for the majority of the allowed transitions. Computed lifetimes for states belonging to the 2p33s and 2p53d configurations are in good agreement with values from beam-foil measurements as well as from accurate MCHF Breit-Pauli calculations.

Energies, E1, M1, E2, M2 transition rates, oscillator strengths, and lifetimes from relativistic configuration interaction calculations are reported for the states of the 2p6, 2p53s, 2p53p, and 2p53d, configurations in all Ne-like ions between Mg III and Kr XXVII. Core-valence and core-core correlation effects are accounted for through SD-expansions to increasing sets of active orbitals. The Breit interaction and leading QED effects are included as perturbations. The results are compared with experiments and other recent benchmark calculations. In Mg III, Al IV, Si V, P VI, S VII, and Ar IX, for which experimental energies are known to high accuracy, the mean error in the calculated energies is only 0.011%.

Atomic data are important in astrophysical applications and transition data can be used in the determination of element abundances and plasma diagnostics [1]. To provide for the extensive data needs a number of general computer codes such as SUPERSTRUCTURE, CIV3, and ATSP2K have been developed. As an alternative to these codes, which all rely on the Breit-Pauli approximation, the fully relativistic GRASP2K code [2] can be used. GRASP2K is based on the multicon guration Dirac-Hartree-Fock method and implements a bi-orthogonal transformation method that permits initial and nal states in a transition array to be optimized separately, which, in many cases, leads to more accurate values of the resulting rates [3]. The GRASP2K package also contains modules to compute diagonal and o -diagonal hyper ne interaction constants, isotope shifts, Land e gJ factors, and splittings of magnetic sub-state in intermediate and strong magnetic elds. In this work, GRASP2K has been applied to provide highly accurate spectroscopic data for transitions in the B-, C-, N-, O-, and Ne-like sequences [4]. Valence, core-valence, and core-core correlation e ects were accounted for through SD-MR expansions to increasing sets of active orbitals. The calculated energy levels generally agree to within a few hundred cm with the experimentally compiled results. Babushkin (length) and Coulomb (velocity) forms of transition rates di er with less than 1% for the majority of the allowed transitions. The perspectives of massive data production on parallel clusters to cover the needs of the astrophysical community is discussed.

A new continuum model for the growth of a single species biofilm is proposed. The geometry of the biofilm is described by the interface between the biomass and the surrounding liquid. Nutrient transport is given by the solution of a semi-linear Poisson equation. In this model we study the morphology of a chemotactic bacterial colony, which grows in the direction of increasing nutrient concentration. Numerical simulations using the level set method and finite difference schemes are presented. The results show rich heterogeneous morphology.

Given electronic wave functions generated by the MCHF_CI program (LSJ format), this program calculates diagonal Landé g factors that determine separations of magnetic sublevels in weak external magnetic fields. In addition the program computes off-diagonal Landé g factors and constructs the total interaction matrix for an atom in a magnetic field. By diagonalizing the interaction matrix and plotting the eigenvalues as functions of the magnetic field, Zeeman structures beyond the weak field limit are obtained.