Anomalous propagators and the particle-particle channel: Bethe-Salpeter equation

TL;DR

This paper develops a Bethe-Salpeter equation framework for the particle-particle channel to compute double ionization potentials and double electron affinities, extending traditional electron-hole approaches.

Contribution

It introduces a novel Bethe-Salpeter equation for the two-body particle-particle propagator using anomalous propagators within linear-response formalism.

Findings

Evaluates different self-energy approximations ($GW$, $T$-matrix, second-Born) for double ionization potentials.

Applies the method to 23 small molecules for valence double ionization.

Analyzes the description of double core hole states.

Abstract

The Bethe-Salpeter equation has been extensively employed to compute the two-body electron-hole propagator and its poles which correspond to the neutral excitation energies of the system. Through a different time-ordering, the two-body Green's function can also describe the propagation of two electrons or two holes. The corresponding poles are the double ionization potentials and double electron affinities of the system. In this work, a Bethe-Salpeter equation for the two-body particle-particle propagator is derived within the linear-response formalism using a pairing field and anomalous propagators. This framework allows us to compute kernels corresponding to different self-energy approximations ($GW$, $T$-matrix, and second-Born) as in the usual electron-hole case. The performance of these various kernels is gauged for singlet and triplet valence double ionization potentials using a set of 23 small molecules. The description of double core hole states is also analyzed.