Multiconfiguration Dirac-Hartree-Fock Calculations with Spectroscopic Accuracy: Applications to Astrophysics
Materials Science and Applied Mathematics, Malmö University, SE-205 06 Malmö, Sweden
Institute of Theoretical Physics and Astronomy, Vilnius University, Saulėtekio av. 3, LT-10222 Vilnius, Lithuania
Chimie Quantique et Photophysique, Université libre de Bruxelles, B-1050 Brussels, Belgium
Department of Computer Science, University of British Columbia, Vancouver, BC V6T 1Z4, Canada
Mathematical Institute, University of Oxford, Woodstock Road, Oxford OX2 6GG, UK
Department of Applied Mathematics and Theoretical Physics, Centre for Mathematical Sciences, University of Cambridge, Wilberforce Road, Cambridge CB3 0WA, UK
Division of Mathematical Physics, Department of Physics, Lund University, 221-00 Lund, Sweden
Author to whom correspondence should be addressed.
Academic Editor: Joseph Reader
Atoms 2017, 5(2), 16; https://doi.org/10.3390/atoms5020016
Received: 31 January 2017 / Revised: 5 April 2017 / Accepted: 7 April 2017 / Published: 14 April 2017
(This article belongs to the Special Issue Spectra of Ionized Atoms: From Laboratory to Space)
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.