On Green’s function calculations of the static self-energy part, the ground state energy and expectation values

Abstract

The necessity to determine the static self-energy part Σ(∞) in many-body Green’s function studies of atomic and molecular ionization introduces difficulties affecting both the accuracy and the efficiency of the method. We show how this bottleneck can be overcome under an approximation obtained by truncating the Dyson expansion for the one-particle Green’s function G(ω). Here the essential computational step consists of an inversion or a Lanczos diagonalization of constant Hermitian secular matrices associated with the dynamical self-energy part M(ω). Both methods are very practical and efficient as is demonstrated in an exemplary application to the CO molecule. The same approximation and numerical techniques apply also to the problem of extracting ground state information from G(ω), i.e., correlation energy and expectation values of single-particle operators.