Matrix element evaluation in the unitary group approach to the electron correlation problem

Abstract

Computationally effective formulations are presented for the evaluation of matrix elements of unitary group generators and products of generators between Gelfand states. These matrix elements are the coefficients of the orbital integrals in the expressions for the Hamiltonian matrix elements in the Gelfand basis, and as such are the key elements in any application of the unitary group approach to wave-function calculations. The present formulations, which, like previous analyses, result in a simple factorization of the generator matrix elements, are based on a graphical representation of the Gelfand basis, and do not require orbital permutations or an interpretation of the Gelfand states in terms of Young tableaus. It is shown that the resulting formalism can lead to very efficient procedures for “direct” configuration-interaction calculations, and probably also for perturbation-theory treatments.