Advanced multiconfiguration methods for complex atoms: I. Energies and wave functionsShow others and affiliations
2016 (English)In: Journal of Physics B: Atomic, Molecular and Optical Physics, ISSN 0953-4075, E-ISSN 1361-6455, Vol. 49, no 18, article id 143Article in journal (Refereed)
Abstract [en]
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.
Place, publisher, year, edition, pages
Bibliopolis, Edizioni di Filosofia e Scienze, 2016. Vol. 49, no 18, article id 143
National Category
Natural Sciences
Identifiers
URN: urn:nbn:se:mau:diva-15972DOI: 10.1088/0953-4075/49/18/182004ISI: 000384296100001Scopus ID: 2-s2.0-84989177903Local ID: 21552OAI: oai:DiVA.org:mau-15972DiVA, id: diva2:1419494
2020-03-302020-03-302024-06-17Bibliographically approved