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Advanced multiconfi...
Advanced multiconfiguration methods for complex atoms : I. Energies and wave functions
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- Fischer, Charlotte Froese (författare)
- National Institute of Standards and Technology (NIST),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
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- Godefroid, Michel (författare)
- Chimie Quantique et Photophysique, Université Libre de Bruxelles, CP160/09, Bruxelles, B 1050, Belgium
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- Brage, Tomas (författare)
- Lund University,Lunds universitet,Matematisk fysik,Fysiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Mathematical Physics,Department of Physics,Departments at LTH,Faculty of Engineering, LTH,Division of Mathematical Physics, Department of Physics, Lund University, Box 118, Lund, SE-221 00, Sweden
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- Jönsson, Per (författare)
- Malmö högskola,Malmö University,Fakulteten för teknik och samhälle (TS)
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- Gaigalas, Gediminas (författare)
- Institute of Theoretical Physics and Astronomy, Vilnius University, Vilnius, LT-10222, Lithuania
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(creator_code:org_t)
- 2016-09-07
- 2016
- Engelska.
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Ingår i: Journal of Physics B: Atomic, Molecular and Optical Physics. - : IOP Publishing. - 0953-4075 .- 1361-6455. ; 49:18
- Relaterad länk:
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Nyckelord
- atomic structure theory
- correlation
- Dirac equation
- multiconfiguration methods
- Schrödinger's equation
- variational methods
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