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arXiv:2108.00311 · Frontiers in Chemistry

Scrutinizing GW-Based Methods Using the Hubbard Dimer

S. Di Sabatino, Pierre‐François Loos, Pina Romaniello

Published Oct 29, 2021• 26 citations
arXivHTMLPDF

Abstract

Using the simple (symmetric) Hubbard dimer, we analyze some important features of the GW approximation. We show that the problem of the existence of multiple quasiparticle solutions in the (perturbative) one-shot GW 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 GW approximation and find, in particular, that 1) some neutral excitation energies become complex when the electron-electron interaction U increases, which can be traced back to the approximate nature of the GW quasiparticle energies; 2) the BSE formalism yields accurate correlation energies over a wide range of U when the trace (or plasmon) formula is employed; 3) 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); 4) the trace formula has the correct behavior for weak (i.e., small U) interaction, unlike the ACFDT expression.

DOI
10.3389/fchem.2021.751054

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Using the simple (symmetric) Hubbard dimer, we analyze some important features of the GW approximation. We show that the problem of the existence of multiple quasiparticle solutions in the (perturbative) one-shot GW 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 GW approximation and find, in particular, that 1) some neutral excitation energies become complex when the electron-electron interaction U increases, which can be traced back to the approximate nature of the GW quasiparticle energies; 2) the BSE formalism yields accurate correlation energies over a wide range of U when the trace (or plasmon) formula is employed; 3) 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); 4) the trace formula has the correct behavior for weak (i.e., small U) interaction, unlike the ACFDT expression.
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The total energy and electron addition and removal spectra can, in principle, be obtained exactly from the one-body Green's function (GF). In practice, the GF is obtained from an approximate self-energy. In the framework of many-body perturbation theory, we derive different expressions that are based on an approximate self-energy, but that yield nevertheless, in principle, the exact exchange-correlation contribution to the total energy for any interaction strength. Response functions play a crucial role, which explains why, for example, ingredients from time-dependent density functional theory can be used to build these approximate self-energies. We show that the key requirement for obtaining exact results is the consistent combination of ingredients. Also when further approximations are made, as it is necessary in practice, this consistency remains the key to obtain good results. All findings are illustrated using the exactly solvable symmetric Hubbard dimer.