Generation of Clebsch–Gordan coefficients for the point and double groups

Published: 1 June 2006| Version 1 | DOI: 10.17632/d6h9gt2z77.1
K. Rykhlinskaya, S. Fritzsche


Abstract The theory of the point and double groups has been widely used in quantum physics to understand the structure and dynamical properties of molecules and solids. In order to construct wave functions for such systems, one often needs the Clebsch-Gordan coefficients for the symmetry groups. Here, we present an extension of the Bethe program to support the calculation of the Clebsch-Gordan coefficients as applied, for instance, in crystal field theory. Apart from the generation of the Clebsch-Gord... Title of program: BETHE Catalogue Id: ADUH_v3_0 Nature of problem The energy levels of atoms, placed into a crystal environment, can be classified by using group theory. In order to represent, for instance, the wave functions, which are associated with these atomic levels, one often requires the Clebsch-Gordan coefficients of the underlying symmetry group of the overall system. These coefficients arise in the coupling of the electronic wave functions (subsystems) and therefore help investigate the interaction between the many-electron atom and the external fie ... Versions of this program held in the CPC repository in Mendeley Data ADUH_v1_0; BETHE.; 10.1016/j.cpc.2004.06.088 ADUH_v2_0; BETHE; 10.1016/j.cpc.2005.03.112 ADUH_v3_0; BETHE; 10.1016/j.cpc.2006.01.001 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Physical Chemistry, Computer Graphics, Molecular Physics, Computational Physics