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Physical Review A

Unitary-group approach to spin-dependent operators

R. D. Kent, M. Schlesinger

Published Aug 1, 1990• 31 citations
Publisher

Abstract

General, closed-form expressions are presented for the matrix elements of ${\mathit{ssS}}_{\mathit{K}}$(${\mathbf{s}}_{\mathit{i}}$,${\mathbf{s}}_{\mathit{j}}$) (rank K=0,1,2), tensors in the single-particle spin operators ${\mathbf{s}}_{\mathit{i}}$, in the unitary-group approach. Factorization of the matrix elements in terms of 6-j and 9-j coefficients is achieved through methods of spin-graphical analysis. Results are also obtained for the rank-2 spin-spin operator.

DOI
10.1103/physreva.42.1155

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A new spin-dependent unitary group approach to the many-electron correlation problem is investigated. It is demonstrated that the matrix elements of the U(2n) generators, in the U(n)×U(2) adapted electronic Gel’fand basis, are determined by the matrix elements of a single U(n) adjoint tensor operator, herein denoted by Δij(1≤i, j≤n), where Δ is a polynomial of degree two in the U(n) matrix E=[Eij]. The method is then applied, in the second paper of the series, to derive a simple segment level formula for the matrix elements of all U(2n) generators. The advantages of this new procedure for computer implementation are discussed and the central role played by the matrix Δ for the determination of molecular spin densities is highlighted.
A detailed exposition of explicit formulas used in the evaluation of raising-raising forms of two-body-operator matrix elements is presented. The methods are based on the use of the unitary-group distinct-row tabular-graphical representation of the many-particle basis. All matrix elements are expressible in the form of scalar and 2\ifmmode\times\else\texttimes\fi{}2 matrix factors. In order to facilitate the derivations of simple, computationally efficient forms for the matrix factors we develop a calculus based on elementary graphs. The methods are applicable to systems of particles involving spins greater than (1/2 and reduce to previously known results for the case of spin (1/2.
A detailed exposition of explicit formulas used in the evaluation of raising-lowering forms of two-body-operator matrix elements is presented. The methods are based on the use of the unitary group distinct row table and graphical representation of the many-particle basis. All matrix elements are expressible in terms of scalar and simple matrix factors. In order to facilitate the derivations of simple, computationally efficient forms for the matrix factors, we utilize a recently developed calculus based on elementary graphs. The methods are applicable to systems of particles involving spins greater than (1/2 and reduce to previously known results for the case of spin (1/2.
A formalism based on the unitary- and symmetric-group approaches to configuration-interaction methods has been applied to an evaluation of matrix elements of a spin-adapted reduced Hamiltonian (SRH). It has been shown that there is a simple closed-form expression for the matrix elements of the SRH matrices. This formula has been expressed as a linear combination of two-electron integrals with coefficients given as explicit functions of the parameters defining the finite-dimensional Hilbert space (number of orbitals, number of electrons, and the total spin quantum number).