An atomic program for energy levels of equivalent electrons: lanthanides and actinides

Published: 15 January 2001| Version 1 | DOI: 10.17632/t6xsgx957b.1
Sverker Edvardsson, Daniel Åberg


Abstract A program written in C is presented to carry out brute force calculations in order to derive energy levels for an equivalent electronic configuration. Relativistic effects are partly neglected except for the spin-orbit interaction. Since the main relativistic effects are indirect, i.e. causing a contraction of the core which in turn causes the outer shells to expand, they are included to a high degree through the use of appropriate Slater integrals. The program is especially useful for primar... Title of program: Lanthanide Catalogue Id: ADMZ_v1_0 Nature of problem Diagonalizations of various one-, two- and three-particle operators that result in energy eigenvalues and their eigenfunctions. The various operator parameters have to be calculated ab initio or taken from experiment; these are used as input to the program. The approach is non-relativistic (it is empirically known that the main relativistic and correlation effects can be absorbed in the input parameters) making the program mainly useful for systems such as studies of energy structure of open val ... Versions of this program held in the CPC repository in Mendeley Data ADMZ_v1_0; Lanthanide; 10.1016/S0010-4655(00)00171-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Surface Science, Condensed Matter Physics, Computational Physics