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

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

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Publication Article, peer reviewed scientific
Title Advanced multiconfiguration methods for complex atoms : I. Energies and wave functions
Author Froese Fischer, Charlotte ; Godefroid, Michel ; Brage, Tomas ; Jönsson, Per ; Gaigalas, Gediminas
Date 2016
English abstract
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.
DOI https://doi.org/10.1088/0953-4075/49/18/182004 (link to publisher's fulltext.)
Publisher IOP
Host/Issue Journal of Physics B: Atomic, Molecular and Optical Physics;18
Volume 49
ISSN 0953-4075
Pages 35
Language eng (iso)
Subject Sciences
Research Subject Categories::NATURAL SCIENCES
Handle http://hdl.handle.net/2043/21552 Permalink to this page
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