Parametrization of the Coulomb interaction matrix with point-group symmetry

Abstract: Coulomb integrals, i.e., matrix elements of bare or screened Coulomb interaction between one-electron orbitals, are fundamental objects in many approaches developed to tackle the challenging problem of calculating the electronic structure of strongly correlated materials. In this paper, Coulomb integrals are analyzed by considering both the point group symmetry of the site occupied by the atom in the crystal or molecule and the permutation symmetries of the orbitals in the integrals. In particular, the case where one-electron orbitals form the basis of a general (i.e. a real, complex or pseudo-complex) irreducible representation is considered. Explicit formulas are provided to calculate all integrals of the interaction tensor in terms of a minimum set of independent ones. The effect of a symmetry breaking is also investigated by describing Coulomb integrals of a group in terms of those of one of its subgroups. We develope the specific example of O(3) as the larger group which can therefore be used to quantify the deviation of a specific system from the spherical symmetry. Possible applications of the presented framework include the calculation of solid-state and molecular spectroscopies via multiplet techniques, dynamical mean-field theory or the GW approximation.