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Symmetric group approach to relativistic CI. I. General formalism

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

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

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โœฆ Synopsis

General formulas for matrix elements of spin-dependent operators in a basis of spinadapted antisymmetrized products of orthonormal orbitals are derived. The resulting formalism may be applied to construction of the Hamiltonian matrices both for Pauli and for projected no-pair relativistic configuration interaction methods. From a formal point of view, it is a generalization of the symmetric group approach to the CI method for the case of spin-dependent Hamiltonians.

๐Ÿ“œ SIMILAR VOLUMES

Symmetric group approach to relativistic
Symmetric group approach to relativistic CI. III. Matrix elements for spin-dependent operators
โœ N. Flocke; M. Barysz; J. Karwowski; G. H. F. Diercksen ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 325 KB ๐Ÿ‘ 1 views

Matrix element formulas for spin-dependent operators in a basis of spin-adapted ลฝ . 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 t

Symmetric group approach to relativistic
Symmetric group approach to relativistic CI. II. Reduction of matrices in the spin space
โœ N. Flocke; M. Barysz; J. Karwowski; G. H. F. Diercksen ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 183 KB ๐Ÿ‘ 1 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 pะˆ electrons are described by