English

Scrutinizing $GW$-based methods using the Hubbard dimer

Chemical Physics 2021-10-12 v2 Materials Science Strongly Correlated Electrons Computational Physics

Abstract

Using the simple (symmetric) Hubbard dimer, we analyze some important features of the GWGW approximation. We show that the problem of the existence of multiple quasiparticle solutions in the (perturbative) one-shot GWGW method and its partially self-consistent version is solved by full self-consistency. We also analyze the neutral excitation spectrum using the Bethe-Salpeter equation (BSE) formalism within the standard GWGW approximation and find, in particular, that i) some neutral excitation energies become complex when the electron-electron interaction UU increases, which can be traced back to the approximate nature of the GWGW quasiparticle energies; ii) the BSE formalism yields accurate correlation energies over a wide range of UU when the trace (or plasmon) formula is employed; iii) the trace formula is sensitive to the occurrence of complex excitation energies (especially singlet), while the expression obtained from the adiabatic-connection fluctuation-dissipation theorem (ACFDT) is more stable (yet less accurate); iv) the trace formula has the correct behavior for weak (\ie, small UU) interaction, unlike the ACFDT expression.

Keywords

Cite

@article{arxiv.2108.00311,
  title  = {Scrutinizing $GW$-based methods using the Hubbard dimer},
  author = {Stefano Di Sabatino and Pierre-François Loos and Pina Romaniello},
  journal= {arXiv preprint arXiv:2108.00311},
  year   = {2021}
}

Comments

12 pages, 4 figures

R2 v1 2026-06-24T04:43:08.639Z