Ground and excited-state properties of the extended Hubbard dimer from the multichannel Dyson equation

Abstract

We have recently presented the multichannel Dyson equation as an alternative to the standard single-channel Dyson equation. While the latter involves a single many-body Green’s function, the former uses a multichannel Green’s function in which two or more many-body Green’s functions are coupled. Quasiparticles and satellites are thus naturally treated on equal footing in the multichannel Dyson equation. To assess the accuracy of our approach, we apply it here to the ground- and excited-state properties of the extended Hubbard dimer, an exactly solvable model for H2. In particular, we focus on the potential energy surface as well as the corresponding spectral functions and HOMO-LUMO gaps, which are well-known challenges for many-body approximations such as second Born and GW. We show that the multichannel Dyson equation gives overall very good results for all properties considered and outperforms both GW and second Born. In particular, the multichannel Dyson equation yields the correct ground-state energy and HOMO–LUMO gap in the dissociation limit contrary to GW.