Authors
W Eissner, M Jones, H Nussbaumer
Publication date
1974/11/1
Journal
Computer Physics Communications
Volume
8
Issue
4
Pages
270-306
Publisher
North-Holland
Description
The theory incorparated in a general-purpose automatic atomic-structure program is formulated in detail. The computer program, which is called SUPERSTRUCTURE, will be published soon. SUPERSTRUCTURE can calculate term energies, intermediate-coupling energy levels, term-coupling coefficients, radiative data which includes permitted and forbidden transition probabilities, and cascade coefficients. The program uses multi-configuration type expansions. Relativistic corrections are made by means of the Breit-Pauli approximation. Special attention is paid to those features of the formulation which make it particularly suited to the computer. Such principal features are:
- 1.(i) Wave functions are effectively expanded in Slater determinants.
- 2.(ii) Expressions for the matrix elements of the relativistic operators are given in a concise form. These matrix elements are expressed in terms of coefficients cλ lm, l′m …
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W Eissner, M Jones, H Nussbaumer - Computer Physics Communications, 1974