Completeness of the configuration interaction / close coupling expansion versus the relativistic formalism in R-matrix calculations

R-matrix calculations have different sources of inaccuracy. We analyze the differences in the final results caused by differences in three aspects of the calculation: the atomic structure of the target, the completeness of the close coupling expansion, and the method used to include relativistic effects in the Hamiltonian. We present the electron-impact excitation of the ion Be-like Al9+ as a case study. We conclude that the completeness of the CI/CC expansion plays the most important role for the reliability of the results, mainly for the most highly-excited levels

R-matrix electron-impact excitation data for the Mg-like iso-electronic sequence

Emission lines from ions in the Mg-like iso-electronic sequence can be used as reliable diagnostics of temperature and density of astrophysical and fusion plasmas over a wide range of parameters. Data in the literature are quite lacking, there are no calculations for many of the ions in the sequence. We have carried-out intermediate coupling frame transformation R-matrix calculations which include a total of 283 fine-structure levels in both the configuration interaction target and close-coupling collision expansions. These arise from the configurations 1s2 2s2 2p6 3 {s,p,d} nl with n = 4,5, and for l = 0−4. We obtain ordinary collision strengths and Maxwell-averaged effective collision strengths for the electron-impact excitation of all the ions of the Mg-like sequence, from Al+ to Zn18 +. We compare our results with those from previous R-matrix and distorted waves calculations, where available, for some benchmark ions. We find good agreement with the results of previous calculations for the transitions n = 3−3. We also find good agreement for the most intense transitions n = 3−4. These transitions are important for populating the upper levels of the main diagnostic lines

Advances in atomic data for plasma diagnostics

We present sets of new atomic data for astrophysical and fusion plasma diagnostics. We calculate electron-impact excitation collision strengths and effective collisions strengths for the Be- and Mg-like isoelectronic sequences up to Krq+. We use the R-Matrix Intermediate-Coupling Frame Transformation method. We also study the accuracy of calculations for highly-excited states and give extrapolation rules to estimate the effective collision strengths and their error at high n. We demonstrate the importance of a well converged CI/CC expansion in the R-matrix calculation to get good quality results, mainly for highly-excited states

Validity of the ICFT R-matrix method : Be-like Al 9+ a case study

We have carried out 98-level configuration-interaction/close-coupling (CI/CC) intermediate coupling frame transformation (ICFT) and Breit–Pauli R-matrix calculations for the electron-impact excitation of Be-like Al 9+. The close agreement that we find between the two sets of effective collision strengths demonstrates the continued robustness of the ICFT method. On the other hand, a comparison of this data with previous 238-level CI/CC ICFT effective collision strengths shows that the results for excitation up to n = 4 levels are systematically and increasingly underestimated over a wide range of temperatures by R-matrix calculations whose CC expansion extends only to n = 4 (98-levels). Thus, we find to be false a recent conjecture that the ICFT approach may not be completely robust. The conjecture was based upon a comparison of 98-level CI/CC Dirac R-matrix effective collision strengths for Al 9+ with those from the 238-level CI/CC ICFT R-matrix calculations. The disagreement found recently is due to a lack of convergence of the CC expansion in the 98-level CI/CC Dirac work. The earlier 238-level CI/CC ICFT work has a superior target to the 98-level CI/CC Dirac one and provides more accurate atomic data. Similar considerations need to be made for other Be-like ions and for other sequences

PSTGF: Time-independent R-matrix atomic electron-impact code

STGF is a community code employed for outer-region R-matrix calculations, describing electron-impact collisional processes. It is widely recognised that the original version of STGF was written by M.J. Seaton in 1983, but through constant refinement over the next decades by worldwide contributors has evolved into its current form that more reflects modern coding practice and current computer architectures. Despite its current wide acceptance, it was never formally published. Therefore, we present an updated high-performance parallel version of PSTGF, that balances the requirements of small university clusters, yet can exploit the computational power of cutting edge supercomputers. There are many improvements over the original STGF, but most noticeably, the full introduction of MQDT options that provide subsequent integration with ICFT (Intermediate Coupling Frame Transformation) codes, and for either Breit–Pauli/DARC (Dirac Atomic R-matrix Codes), better load balancing, high levels of vectorisation and simplified output. Semantically, the program is full Fortran 90 in conjunction with MPI (Message Passing Interface) though has CUDA Fortran options for the most numerically intensive code sections

PSTGF: Time-independent R-matrix atomic electron-impact code

STGF is a community code employed for outer-region R-matrix calculations, describing electron-impact collisional processes. It is widely recognised that the original version of STGF was written by M.J. Seaton in 1983, but through constant refinement over the next decades by worldwide contributors has evolved into its current form that more reflects modern coding practice and current computer architectures. Despite its current wide acceptance, it was never formally published. Therefore, we present an updated high-performance parallel version of PSTGF, that balances the requirements of small university clusters, yet can exploit the computational power of cutting edge supercomputers. There are many improvements over the original STGF, but most noticeably, the full introduction of MQDT options that provide subsequent integration with ICFT (Intermediate Coupling Frame Transformation) codes, and for either Breit–Pauli/DARC (Dirac Atomic R-matrix Codes), better load balancing, high levels of vectorisation and simplified output. Semantically, the program is full Fortran 90 in conjunction with MPI (Message Passing Interface) though has CUDA Fortran options for the most numerically intensive code sections