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Symmetric group approach to relativistic CI. III. Matrix elements for spin-dependent operators

✍ Scribed by N. Flocke; M. Barysz; J. Karwowski; G. H. F. Diercksen

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
325 KB
Volume
61
Category
Article
ISSN
0020-7608

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✦ Synopsis

Matrix element formulas for spin-dependent operators in a basis of spin-adapted Ž . antisymmetrized products of orthonormal orbitals configuration-state functions are presented. The coefficients of one-and two-electron integrals depend only on the form of the spin-dependence of the operator and on the mutual arrangement of the orbitals which are singly occupied in the pertinent pair of the configuration-state functions. The formulas are useful in implementations of relativistic two-component CI approaches, such as the Pauli CI and projected no-pair CI method. They may be readily used within existing nonrelativistic SGA᎐CI codes. As examples of applications of the new formulae, spin-own-orbit and scalar spin᎐spin matrix elements were derived.

πŸ“œ SIMILAR VOLUMES

Symmetric group approach to relativistic
Symmetric group approach to relativistic CI. II. Reduction of matrices in the spin space
✍ N. Flocke; M. Barysz; J. Karwowski; G. H. F. Diercksen πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 183 KB πŸ‘ 2 views

An algorithm for the evaluation of matrix representations of products of permutation operators and of one-and two-electron spin-dependent operators in a spin-adapted basis of the N-electron spin space is presented. In particular, the case of the basis functions in which pЈ electrons are described by