An efficient approach for spin - angular integrations in atomic structure calculations

Abstract

A general method is described for finding algebraic expressions for matrix elements of any one- and two-particle operator for an arbitrary number of subshells in an atomic configuration, requiring neither coefficients of fractional parentage nor unit tensors. It is based on the combination of second quantization in the coupled tensorial form, angular momentum theory in three spaces (orbital, spin and quasispin), and a generalized graphical technique. The latter allows us to graphically calculate the irreducible tensorial products of the second-quantization operators and their commutators, and to formulate additional rules for operations with diagrams. The additional rules allow us to graphically find the normal form of the complicated tensorial products of the operators. All matrix elements (diagonal and non-diagonal with respect to configurations) differ only by the values of the projections of the quasispin momenta of separate shells and are expressed in terms of completely reduced matrix elements (in all three spaces) of the second-quantization operators. As a result, it allows us to use standard quantities uniformly for both diagonal and off-diagonal matrix elements.