Advanced multiconfiguration methods for complex atoms : I. Energies and wave functions
(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
- Fischer, Charlotte Froese ; Godefroid, Michel ; Brage, Tomas LU ; Jönsson, Per and Gaigalas, Gediminas
- organization
- publishing date
- 2016-09-07
- 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
- article number
- 182004
- publisher
- IOP Publishing
- external identifiers
-
- wos:000384296100001
- scopus:84989177903
- 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
- 2024-04-05 09:35:59
@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>}},
author = {{Fischer, Charlotte Froese and Godefroid, Michel and Brage, Tomas and Jönsson, Per and Gaigalas, Gediminas}},
issn = {{0953-4075}},
keywords = {{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}},
doi = {{10.1088/0953-4075/49/18/182004}},
volume = {{49}},
year = {{2016}},
}