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arXiv:2105.05357 · Physical review. B./Physical review. B

Single particle properties of the two-dimensional Hubbard model for real frequencies at weak coupling: Breakdown of the Dyson series for partial self-energy expansions

B. D. E. McNiven, G. Todd Andrews, J. P. F. LeBlanc

Published Sep 10, 2021• 12 citations
arXivHTMLPDF

Abstract

We generate the perturbative expansion of the single particle Green's function and related self-energy for a half-filled single-band Hubbard model on a square lattice. We invoke algorithmic Matsubara integration to evaluate single-particle quantities for real and Matsubara frequencies and verify results through comparison to existing data on the Matsubara axis. With low-order expansions at weak coupling we observe a number of outcomes expected at higher orders: the opening of a gap, pseudogap behavior, and Fermi-surface reconstruction. Based on low-order perturbations, we consider the phase diagram that arises from truncated expansions of the self-energy and Green's function and their relation via the Dyson equation. From Matsubara axis data, we observe insulating behavior in direct expansions of the Green's function, whereas the same order of truncation of the self-energy produces metallic behavior. This observation is supported by additional calculations for real frequencies. We attribute this difference to the order in which diagrams are implicitly summed in the Dyson series. By separating the reducible and irreducible contributions at each order we show that the reducible diagrams implicitly summed in the Dyson equation lead to incorrect physics in the half-filled Hubbard model. Our observations for this particular case lead us to question the utility of the Dyson equation for any problem that shows a disparity between reducible and irreducible contributions to the expansion of the Green's function.

DOI
10.1103/physrevb.104.125114

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We generate the perturbative expansion of the single particle Green's function and related self-energy for a half-filled single-band Hubbard model on a square lattice. We invoke algorithmic Matsubara integration to evaluate single-particle quantities for real and Matsubara frequencies and verify results through comparison to existing data on the Matsubara axis. With low-order expansions at weak coupling we observe a number of outcomes expected at higher orders: the opening of a gap, pseudogap behavior, and Fermi-surface reconstruction. Based on low-order perturbations, we consider the phase diagram that arises from truncated expansions of the self-energy and Green's function and their relation via the Dyson equation. From Matsubara axis data, we observe insulating behavior in direct expansions of the Green's function, whereas the same order of truncation of the self-energy produces metallic behavior. This observation is supported by additional calculations for real frequencies. We attribute this difference to the order in which diagrams are implicitly summed in the Dyson series. By separating the reducible and irreducible contributions at each order we show that the reducible diagrams implicitly summed in the Dyson equation lead to incorrect physics in the half-filled Hubbard model. Our observations for this particular case lead us to question the utility of the Dyson equation for any problem that shows a disparity between reducible and irreducible contributions to the expansion of the Green's function.
We systematically generate the perturbative expansion for the two-particle spin susceptibility in the Feynman diagrammatic formalism and apply this expansion to a model system---the single-band Hubbard model on a square lattice. We make use of algorithmic Matsubara integration (AMI) [A. Taheridehkordi, S. H. Curnoe, and J. P. F. LeBlanc, Phys. Rev. B 99, 035120 (2019)] to analytically evaluate Matsubara frequency summations, allowing us to symbolically impose analytic continuation to the real-frequency axis. We minimize our computational expense by applying graph invariant transformations [A. Taheridehkordi, S. H. Curnoe, and J. P. F. LeBlanc, Phys. Rev. B 101, 125109 (2020)]. We highlight extensions of the random-phase approximation and T-matrix methods that, due to AMI, become tractable. We present results for weak interaction strength where the direct perturbative expansion is convergent, and verify our results on the Matsubara axis by comparison to other numerical methods. By examining the spin susceptibility as a function of real frequency via an order-by-order expansion, we can identify precisely what role higher-order corrections play on spin susceptibility and demonstrate the utility and limitations of our approach.
We develop an efficient method to calculate the third-order corrections to the self-energy of the hole-doped two-dimensional Hubbard model in space-time representation. Using the Dyson equation we evaluate the renormalized spectral function in various parts of the Brillouin zone and find significant modifications with respect to the second-order theory even for rather small values of the coupling constant U. The spectral function becomes unphysical for $U\ensuremath{\simeq}W,$ where W is the half-width of the conduction band. Close to the Fermi surface and for U<W,U<W,U<W, the single-particle spectral weight is reduced in a finite energy interval around the Fermi energy. The increase of U opens a gap between the occupied and unoccupied parts of the spectral function.
This thesis develops and applies numerical methods for computing correlated electrons at finite temperatures within perturbation theory, formulated in terms of Feynman diagrams. First we compute the fully renormalized effective interaction W in the 2D Hubbard model beyond the conventional low-order random phase approximation (RPA) and additionally resolve W into same-spin and opposite-spin channels. This analysis shows that starting from a purely local repulsive bare interaction U we get attractive effective nearest-neighbor interaction. We identify regimes of inverse temperature t and interaction U=t, where t denotes the nearest-neighbor hopping amplitude, in which this attraction appears. Such an emergent of attractive interaction is known to be able to promote superconductivity in the repulsive Hubbard model. Next, we introduce a method for incorporating higher-order diagrams within selfconsistent perturbative schemes. We merge algorithmic Matsubara integration (AMI) with discrete pole representations, including the discrete Lehmann representation and Prony (minimal pole) representation. AMI automates nested internal Matsubara frequency summations for arbitrary diagrams topologies through symbolic contour integration, which requires explicit access to the analytic pole structure of the input Green’s functions. By compressing the Green’s function into a small set of poles and corresponding weights, we regain access to its analytic pole structure, which allows us to iterate the calculation within self-consistent schemes. Benchmarks on the Bethe lattice demonstrate accurate single-shot and self-consistent self-energies on both Matsubara and real axes. For self-consistent calculations, we use two standard schemes, where AMI combined with the discrete pole representation works as a selfenergy and impurity solver. We further extend calculations to third and fourth order of interaction in self-energy diagrams. This approach yields the ability to perform self-consistent calculations at a fraction of the cost compared to other Matsubara-axis methods without moving to the real axis at every step of the iteration. Finally we demonstrate the universality of the AMI+DLR framework, by decomposing any diagram evaluation into a computational kernel that depends only on the diagram topology and DLR parameters, and a set of coefficients determined by the physical system. This separation enables precomputation and reuse of the computational kernel for a certain diagram topology and any physical problem, both in single-shot and iterative calculations. We illustrate the universality by reusing the same computational kernel for two simple systems: the 2D Hubbard square lattice and the H₂ molecule.
Using a general-order ab initio many-body Green's function method, we numerically illustrate several pathological behaviors of the Feynman-Dyson diagrammatic perturbation expansion of one-particle many-body Green's functions as electron Feynman propagators. (i) The perturbation expansion of the frequency-dependent self-energy is not convergent at the exact self-energy in many frequency domains. (ii) An odd-perturbation-order self-energy has a qualitatively wrong shape and, as a result, many roots of the corresponding Dyson equation are nonphysical in that the poles may be complex or residues can exceed unity or be negative. (iii) A higher even-order self-energy consists of vertical lines at many frequencies, predicting numerous phantom poles with zero residues. (iv) Infinite partial resummations of diagrams by vertex or edge renormalization tend to exacerbate these pathologies. (v) The nonconvergence is caused by the nonanalyticity of the rational-function form of the exact Green's function at many frequencies, where the radius of convergence of its Taylor expansion is zero. This is consistent with the fact that (vi) Pad\'e approximants (power-series expansions of a rational function) can largely restore the correct shape and poles of the Green's function. Nevertheless, not only does the nonconvergence render higher-order Feynman-Dyson diagrammatic perturbation theory useless for many lower-lying ionization or higher-lying electron-attachment states but it also calls into question the validity of its combined use with the Ans\"atze requiring the knowledge of all poles and residues. Such Ans\"atze include the Galitskii-Migdal identity, the self-consistent Green's function methods, and some models of the algebraic diagrammatic construction.
A new non-perturbative framework for many-body correlated systems is formulated by extending the operator projection method (OPM). This method offers a systematic expansion which enables us to project into the low-energy structure after extracting the higher-energy hierarchy. This method also opens a way to systematically take into account the effects of collective excitations. The Mott-Hubbard metal-insulator transition in the Hubbard model is studied by means of this projection beyond the second order by taking into account magnetic and charge fluctuations in the presence of the high-energy Mott-Hubbard structure. At half filling, the Mott-Hubbard gap is correctly eproduced between the separated two bands. Near half filling, a strongly renormalized low-energy single-particle excitations coexisting with the Mott-Hubbard bands are shown to appear. Signifcance of momentum-dependent self-energy in the results is stressed.
We present an algorithm to evaluate Matsubara sums for Feynman diagrams composed of bare Green's functions with single-band dispersions and local UUU Hubbard interaction vertices. The algorithm provides an exact construction of the analytic result for the frequency integrals of a diagram that can then be evaluated for all parameters UUU, temperature TTT, chemical potential $\ensuremath{\mu}$, external frequencies, and internal/external momenta. This method allows for symbolic analytic continuation of results to the real frequency axis, avoiding any ill-posed numerical procedure. This method can also be used to simultaneously evaluate diagrams throughout the entire $T\text{\ensuremath{-}}U\text{\ensuremath{-}}\ensuremath{\mu}$ phase space of Hubbard-like models even in the T=0T=0T=0 limit at minimal computational expense.