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



Charlotte F. Fischer, Michel Godefroid, T Brage, P. Jonsson, G. Gaigalas


Multiconfiguration wave function expanssions 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 (MRSD) process for generating expansions and the systematic procedure of a computational scheme for monitoring convergence. The present review focuses on the calculations of energies and wavefunctions from which other atomic properties can be predicted such as transition rates, hyperfine structures and isotope shifts, for example.
Journal of Atomic and Molecular Physics


Fischer, C. , Godefroid, M. , Brage, T. , Jonsson, P. and Gaigalas, G. (2016), Advanced multiconfiguration methods for complex atoms: Part I - Energies and wave functions, Journal of Atomic and Molecular Physics, [online], (Accessed April 19, 2024)
Created September 7, 2016, Updated July 7, 2023