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arXiv:2108.10903

On the Luttinger-Ward functional and the convergence of skeleton diagrammatic series expansion of the self-energy for Hubbard-like models

Behnam Farid

Published Aug 24, 2021• 1 citation
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Abstract

We consider a number of questions regarding the Luttinger-Ward functional and the many-body perturbation series expansion of the proper self-energy $Σ(\mathbf{k};z)$ specific to uniform ground states (ensemble of states) of interacting fermion systems in terms of skeleton self-energy diagrams and the interacting Green function $G(\mathbf{k};z)$. Utilising a link between the latter series expansion and the classical moment problem (of the Hamburger type), along with the associated continued-fraction expansion, we reaffirm our earlier observation (2007) that for lattice models of fermions interacting through short-range two-body potentials (i.e. for Hubbard-like models) this series is uniformly convergent for almost all wave vectors $\mathbf{k}$ and complex energies $z$. The limit of this series is unique. We inquire into the reasons underlying the contrary observation by Kozik et al. (2015) regarding skeleton-diagrammatic perturbation series expansion of $Σ$. In doing so, we make a number of observations of general interest. Chief amongst these, we observe that contrary to general belief thermal correlation functions calculated in the energy domain (i.e. over the set of the relevant Matsubara frequencies) are generally unreliable, in contrast to those calculated in the imaginary-time domain. In an appendix we present a symbolic computational formalism and short programs for singling out topologically distinct proper self-energy diagrams that are algebraically equivalent up to determinate multiplicative constants. This complements the work presented in our previous publication (2019). [Abridged abstract]

DOI
10.48550/arxiv.2108.10903

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The Luttinger-Ward functional $\mathrm{\ensuremath{\Phi}}[\mathbf{G}]$, which expresses the thermodynamic grand potential in terms of the interacting single-particle Green's function $\mathbf{G}$, is found to be ill defined for fermionic models with the Hubbard on-site interaction. In particular, we show that the self-energy $\mathbf{\ensuremath{\Sigma}}[\mathbf{G}]\ensuremath{\propto}\ensuremath{\delta}\mathrm{\ensuremath{\Phi}}[\mathbf{G}]/\ensuremath{\delta}\mathbf{G}$ is not a single-valued functional of $\mathbf{G}$: in addition to the physical solution for $\mathbf{\ensuremath{\Sigma}}[\mathbf{G}]$, there exists at least one qualitatively distinct unphysical branch. This result is demonstrated for several models: the Hubbard atom, the Anderson impurity model, and the full two-dimensional Hubbard model. Despite this pathology, the skeleton Feynman diagrammatic series for $\mathbf{\ensuremath{\Sigma}}$ in terms of $\mathbf{G}$ is found to converge at least for moderately low temperatures. However, at strong interactions, its convergence is to the unphysical branch. This reveals a new scenario of breaking down of diagrammatic expansions. In contrast, the bare series in terms of the noninteracting Green's function ${\mathbf{G}}_{0}$ converges to the correct physical branch of $\mathbf{\ensuremath{\Sigma}}$ in all cases currently accessible by diagrammatic Monte Carlo calculations. In addition to their conceptual importance, these observations have important implications for techniques based on the explicit summation of the diagrammatic series.

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Comment on `Non-existence of the Luttinger-Ward functional and misleading convergence of skeleton diagrammatic series for Hubbard-like models'

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The known analytical properties of the Green's function and self-energy rule out an ambiguity of the self-energy. The noninteracting Green's functions obtained by Kozik et al. in arXiv:1407.5687 likely have pathological properties.

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arXiv:2212.14768•Dec 30, 2022•3 citations
We consider a number of questions regarding the Luttinger-Ward functional and the many-body perturbation series expansion of the proper self-energy Σ(k;z)Σ(\mathbf{k};z)Σ(k;z) specific to uniform ground states (ensemble of states) of interacting fermion systems in terms of skeleton self-energy diagrams and the interacting Green function G(k;z)G(\mathbf{k};z)G(k;z). Utilising a link between the latter series expansion and the classical moment problem (of the Hamburger type), along with the associated continued-fraction expansion, we reaffirm our earlier observation (2007) that for lattice models of fermions interacting through short-range two-body potentials (i.e. for Hubbard-like models) this series is uniformly convergent for almost all wave vectors k\mathbf{k}k and complex energies zzz. The limit of this series is unique. We inquire into the reasons underlying the contrary observation by Kozik et al. (2015) regarding skeleton-diagrammatic perturbation series expansion of ΣΣΣ. In doing so, we make a number of observations of general interest. Chief amongst these, we observe that contrary to general belief thermal correlation functions calculated in the energy domain (i.e. over the set of the relevant Matsubara frequencies) are generally unreliable, in contrast to those calculated in the imaginary-time domain. In an appendix we present a symbolic computational formalism and short programs for singling out topologically distinct proper self-energy diagrams that are algebraically equivalent up to determinate multiplicative constants. This complements the work presented in our previous publication (2019). [Abridged abstract]
The Luttinger-Ward functional $\mathrm{\ensuremath{\Phi}}[\mathbf{G}]$, which expresses the thermodynamic grand potential in terms of the interacting single-particle Green's function G\mathbf{G}G, is found to be ill defined for fermionic models with the Hubbard on-site interaction. In particular, we show that the self-energy $\mathbf{\ensuremath{\Sigma}}[\mathbf{G}]\ensuremath{\propto}\ensuremath{\delta}\mathrm{\ensuremath{\Phi}}[\mathbf{G}]/\ensuremath{\delta}\mathbf{G}$ is not a single-valued functional of G\mathbf{G}G: in addition to the physical solution for $\mathbf{\ensuremath{\Sigma}}[\mathbf{G}]$, there exists at least one qualitatively distinct unphysical branch. This result is demonstrated for several models: the Hubbard atom, the Anderson impurity model, and the full two-dimensional Hubbard model. Despite this pathology, the skeleton Feynman diagrammatic series for $\mathbf{\ensuremath{\Sigma}}$ in terms of G\mathbf{G}G is found to converge at least for moderately low temperatures. However, at strong interactions, its convergence is to the unphysical branch. This reveals a new scenario of breaking down of diagrammatic expansions. In contrast, the bare series in terms of the noninteracting Green's function G0{\mathbf{G}}_{0}G0​ converges to the correct physical branch of $\mathbf{\ensuremath{\Sigma}}$ in all cases currently accessible by diagrammatic Monte Carlo calculations. In addition to their conceptual importance, these observations have important implications for techniques based on the explicit summation of the diagrammatic series.
On the basis of an exact perturbational expression for the interacting one-particle Green function GGG corresponding to bosons / fermions in terms of the bare interaction potential vvv and permanents / determinants of the non-interacting one-particle Green function G0G_0G0​, we deduce four recursive perturbation expansions for the self-energy ΣΣΣ. With WWW denoting the dynamic screened interaction potential, these perturbation expansions are identical to those of ΣΣΣ in terms of (i) self-energy diagrams and (v,G0)(v, G_0)(v,G0​), (ii) GGG-skeleton self-energy diagrams and (v,G)(v, G)(v,G), (iii) WWW-skeleton self-energy diagrams and (W,G0)(W, G_0)(W,G0​), and (iv) GGG- and WWW-skeleton self-energy diagrams and (W,G)(W,G)(W,G). For the calculation of WWW, we rely on a similar exact perturbational expression for the interacting two-particle Green function G2G_2G2​ as for GGG. From this expression, we deduce four recursive perturbation expansions for the polarization function PPP, necessary for the calculation of WWW, that are similar to those for ΣΣΣ specified above. The correlation functions considered in this paper may be corresponding to ground states, and thermal ensemble of states. For thermal ensemble of states, we consider both the imaginary-time formalism of Matsubara, and the real-time formalism of thermo-field dynamics (TFD). The latter is advantageous for the direct calculation of dynamic correlation functions. In an appendix, we apply the formalisms presented in this paper to the Hubbard Hamiltonian for spin-12\tfrac{1}{2}21​ fermions on a lattice in arbitrary ddd spatial dimensions. In two further appendices, we present methods and short programs for determining the νννth-order diagrams corresponding to the perturbation expansions of GGG in terms of (v,G0)(v,G_0)(v,G0​), and ΣΣΣ in terms of (v,G0)(v,G_0)(v,G0​) and (v,G)(v,G)(v,G) on the basis of the cycle decompositions of the elements of the symmetric group S2νS_{2ν}S2ν​.
We analyze the original proof by Luttinger and Ward of the Luttinger theorem, according to which for uniform ground states of systems of (interacting) fermions, which may be metallic or insulating, the number of k points corresponding to non-negative values of G_s(k;mu) is equal to the total number of particles with spin index s in these ground states. Here G_s(k;mu) is the single-particle Green function of particles with spin index s at the chemical potential mu. For the cases where the two-body interaction potential is short-range, and in particular for lattice models, we explicitly demonstrate that this theorem is unconditionally valid, irrespective of the strength of the bare interaction potential. We arrive at this conclusion by amongst other things demonstrating that the perturbation series expansion for self-energy in terms of skeleton diagrams, as encountered in the proof of the Luttinger-Ward identity, is uniformly convergent for almost all momenta and energies. We further investigate the mechanisms underlying some reported instances of failure of the Luttinger theorem. With one exception, for all the cases considered in this paper, we show that the apparent failures of the Luttinger theorem can be attributed either to shortcomings of the employed single-particle Green functions or to misapplication of this theorem. The one exceptional case brings to light the possibility of a genuine failure of the Luttinger theorem for insulating ground states, which we show to be brought about by a false limit that in principle can be reached on taking the zero-temperature limit without the value of mu coinciding with the zero-temperature limit of the chemical potential satisfying the equation of state at finite temperatures; no such ambiguity can arise for metallic states.
Perturbation theory using self-consistent Green's functions is one of the most widely used approaches to study many-body effects in condensed matter. On the basis of general considerations and by performing analytical calculations for the specific example of the Hubbard atom, we discuss some key features of this approach. We show that when the domain of the functionals that are used to realize the map between the noninteracting and the interacting Green's functions is properly defined, there exists a class of self-energy functionals for which the self-consistent Dyson equation has only one solution, which is the physical one. We also show that manipulation of the perturbative expansion of the interacting Green's function may lead to a wrong self-energy as a functional of the interacting Green's function, at least for some regions of the parameter space. These findings confirm and explain numerical results of Kozik et al. for the widely used skeleton series of Luttinger and Ward [Phys. Rev. Lett. 114, 156402 (2015)]. Our study shows that it is important to distinguish between the maps between sets of functions and the functionals that realize those maps. We demonstrate that the self-consistent Green's functions approach itself is not problematic, whereas the functionals that are widely used may have a limited range of validity.
Convergence of the self-consistent skeleton diagrammatic technique (SDT) -- in which the full Green's function is determined through summation of Feynman diagrams in terms of itself -- to the wrong answer has been associated with the existence of non-perturbative branches of the Luttinger-Ward functional. Although it has been possible to detect misleading convergence without the knowledge of the exact result, the SDT has remained inapplicable in the regimes where this happens. We show that misleading convergence does not always preclude recovering the exact solution. In addition to the established mechanism, convergence of the SDT to the wrong answer can stem from divergence of the inherent diagrammatic series, which allows us to recover the exact solution by a modified SDT protocol based on controlled analytic continuation. We illustrate this approach by its application to the analytically solvable (0+0)d Hubbard model, the Hubbard atom, and the 2d Hubbard model in a challenging strong-coupling regime, for which the SDT is solved with controlled accuracy by the diagrammatic Monte Carlo (DiagMC) technique.