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

Fischer, Charlotte Froese; Godefroid, Michel; Brage, Tomas LU ; Jönsson, Per and Gaigalas, Gediminas (2016) In Journal of Physics B: Atomic, Molecular and Optical Physics 49(18).
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... (More)

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.

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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
atomic structure theory, correlation, Dirac equation, multiconfiguration methods, Schrödinger's equation, variational methods
in
Journal of Physics B: Atomic, Molecular and Optical Physics
volume
49
issue
18
publisher
IOP Publishing
external identifiers
  • scopus:84989177903
  • wos:000384296100001
ISSN
0953-4075
DOI
10.1088/0953-4075/49/18/182004
language
English
LU publication?
yes
id
9c127a3d-b651-489a-9895-7d71bcb97ef8
date added to LUP
2016-11-08 09:25:52
date last changed
2017-11-19 04:34:36
@article{9c127a3d-b651-489a-9895-7d71bcb97ef8,
  abstract     = {<p>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.</p>},
  articleno    = {182004},
  author       = {Fischer, Charlotte Froese and Godefroid, Michel and Brage, Tomas and Jönsson, Per and Gaigalas, Gediminas},
  issn         = {0953-4075},
  keyword      = {atomic structure theory,correlation,Dirac equation,multiconfiguration methods,Schrödinger's equation,variational methods},
  language     = {eng},
  month        = {09},
  number       = {18},
  publisher    = {IOP Publishing},
  series       = {Journal of Physics B: Atomic, Molecular and Optical Physics},
  title        = {Advanced multiconfiguration methods for complex atoms : I. Energies and wave functions},
  url          = {http://dx.doi.org/10.1088/0953-4075/49/18/182004},
  volume       = {49},
  year         = {2016},
}