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A program to compute variationally optimized relativistic atomic potentials

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posted on 06.12.2019 by B.A. Shadwick, J.D. Talman, M.R. Norman
Abstract The computer program described in the previous paper is modified to calculate effective local potentials for electrons in atoms or ions described by the single-particle Dirac equation. The electron-electron interaction is assumed to be the Coulomb potential. The modifications to the theory necessary in the relativistic case are described in detail. The resulting potential should be useful for calculating properties of atoms for large Z values. The results of the non-relativistic calculation o... Title of program: DIRACATOMOPM Catalogue Id: ABHU_v1_0 Nature of problem The optimized potential model for an effective average potential for the electrons moving in an atom or an ion described in the preceding article is extended to the relativistic case; this permits the calculation of effects that are important for large values of Z. The relativistic problem is treated by replacing the Schroedinger wave function by Dirac spinors and the non-relativistic kinetic energy operator by the Dirac kinetic energy. The electron-electron interaction is taken to be the Coulom ... Versions of this program held in the CPC repository in Mendeley Data ABHU_v1_0; DIRACATOMOPM; 10.1016/0010-4655(89)90035-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

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