The computation of superconfiguration partition functions relies upon independent electron statistics, with electron-electron contributions included as an average first-order correction factor. The decomposition into a first-order correction and reference independent electron system has degrees of freedom not exploited by current methods. We present a derivation for the conventional choice of decomposition and propose a different method for obtaining an optimal decomposition for each superconfiguration. This constitutes an alternative procedure to recomputing self-consistent fields for the refinement of superconfiguration partition functions. Numerical results are presented and discussed.
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http://dx.doi.org/10.1103/PhysRevE.65.016403 | DOI Listing |
Phys Rev E
July 2023
Russian Federal Nuclear Center-Zababakhin All-Russian Research Institute of Technical Physics (RFNC-VNIITF), 13, Vasilyeva st., Snezhinsk, Chelyabinsk region 456770, Russia.
We propose an approximate method to calculate ion partition functions in the context of the chemical-picture representation of plasmas as an interacting mixture of various ions and free electrons under the local-thermodynamic-equilibrium conditions. The method uses the superconfiguration approach and implies that the first-order corrections to the energies of excited electron configurations due to the electron-electron interaction may be replaced by a similar first-order correction to the energy of the basic configuration of an ion with the same number of bound electrons. The method enables one to significantly speed up the calculations and generally provides quite accurate results.
View Article and Find Full Text PDFPhys Rev E Stat Nonlin Soft Matter Phys
September 2007
Lawrence Livermore National Laboratory, P.O. Box 808, Livermore, California 94550, USA.
The extension to recursion over holes of the Gilleron and Pain method for calculating partition functions of a canonical ensemble of noninteracting bound electrons is presented as well as a generalization for the efficient computation of collisional line broadening.
View Article and Find Full Text PDFPhys Rev E Stat Nonlin Soft Matter Phys
May 2004
CEA/DIF, Boîte Postale 12, 91680 Bruyères-Le-Châtel, France.
A general method for the calculation of the partition function of a canonical ensemble of noninteracting bound electrons is presented. It consists in a doubly recursive procedure with respect to the number of electrons and the number of orbitals. Contrary to existing approaches, this recursion relation contains no alternate summation of positive and negative numbers, which was the main source of numerical uncertainties.
View Article and Find Full Text PDFPhys Rev E Stat Nonlin Soft Matter Phys
January 2002
Département de Physique Théorique et Appliquée, CEA/DAM Ile-de-France, Boîte Postale 12, F 91680 Bruyères-le-Châtel, France.
The computation of superconfiguration partition functions relies upon independent electron statistics, with electron-electron contributions included as an average first-order correction factor. The decomposition into a first-order correction and reference independent electron system has degrees of freedom not exploited by current methods. We present a derivation for the conventional choice of decomposition and propose a different method for obtaining an optimal decomposition for each superconfiguration.
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