Advanced multiconfiguration methods for complex atoms: I. Energies and wave functions

Research output: Contribution to journalReview article


Multiconfiguration wave function expansions combined with configuration interaction methods are a method of choice for complex atoms where atomic state functions are expanded in a basis of configuration state functions. Combined with a variational method such as the multiconfiguration Hartree-Fock (MCHF) or multiconfiguration Dirac-Hartree-Fock (MCDHF), the associated set of radial functions can be optimized for the levels of interest. The present review updates the variational MCHF theory to include MCDHF, describes the multireference single and double process for generating expansions and the systematic procedure of a computational scheme for monitoring convergence. It focuses on the calculations of energies and wave functions from which other atomic properties can be predicted such as transition rates, hyperfine structures and isotope shifts, for example.


  • Charlotte Froese Fischer
  • Michel Godefroid
  • Tomas Brage
  • Per Jönsson
  • Gediminas Gaigalas
External organisations
  • Free University of Brussels (ULB)
  • National Institute of Standards and Technology (NIST)
  • Malmö University
  • Vilnius University
Research areas and keywords

Subject classification (UKÄ) – MANDATORY

  • Physical Sciences


  • atomic structure theory, correlation, Dirac equation, multiconfiguration methods, Schrödinger's equation, variational methods
Original languageEnglish
Article number182004
JournalJournal of Physics B: Atomic, Molecular and Optical Physics
Issue number18
Publication statusPublished - 2016 Sep 7
Publication categoryResearch