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Advanced multiconfiguration methods for complex atoms: I. Energies and wave functions
Atomic Spectroscopy Group, National Institute of Standards and Technology, Gaithersburg, 20899-8422, MD, United States; Department of Computer Science, University of British Columbia, Vancouver, V6T 1Z4, BC, Canada.
Chimie Quantique et Photophysique, Université Libre de Bruxelles, CP160/09, Bruxelles, B 1050, Belgium.
Division of Mathematical Physics, Department of Physics, Lund University, Box 118, Lund, SE-221 00, Sweden.
Malmö högskola, Faculty of Technology and Society (TS).ORCID iD: 0000-0001-6818-9637
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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
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Natural Sciences
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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
Available from: 2020-03-30 Created: 2020-03-30 Last updated: 2024-06-17Bibliographically approved

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Jönsson, Per

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