Two-program package to calculate the ground and excited state wave functions in the Hartree—Fock—Dirac approximation

2019-12-06T07:41:22Z (GMT) by L.V. Chernysheva V.L. Yakhontov
Abstract Algorithms and computer codes to calculate the ground and excited (discrete and continuum) state wave functions of many-electron atoms and ions, including those containing positive/negative muons, in the Hartree—Fock—Dirac (HFD) approximation are reported. In contrast to the usual technique, the system of 2S self-consistent first order integro-differential equations of the HFD is solved by reducing it first to a system of S second order ones. The latter is then treated numerically by means of... Title of program: RSCFHF AND RFCHF Catalogue Id: ADJZ_v1_0 Nature of problem Description of atomic spectra - discrete atomic energy levels, total energy of an atom/ion, and phase shifts of continuum spectrum single- particle atomic wave functions - using a "fully relativistic" approach. Versions of this program held in the CPC repository in Mendeley Data ADJZ_v1_0; RSCFHF AND RFCHF; 10.1016/S0010-4655(98)00197-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)