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arXiv:2105.14775 · Physical review. B./Physical review. B

Modified GW method in electronic systems

Zhipeng Sun, Zhenhao Fan, Hui Li, Dingping Li, B. Rosenstein

Published Sep 24, 2021• 6 citations
arXivHTMLPDF

Abstract

A modified $GW$ approximation to many-body systems is developed. The approximation has the same computational complexity as the traditional $GW$ approach, but uses a different truncation scheme. This scheme neglects the high-order connected correlation functions. A covariant (preserving the Ward identities due to the charge conservation) scheme for the two-body correlators is employed, which holds the relation between the charge correlator and the charge susceptibility. The method is tested on the two-dimensional one-band Hubbard model. The results are compared with exact diagonalization, the $GW$ approximation, the fluctuation-exchange (FLEX) theory, and determinantal Monte Carlo approach. The comparison for the (one-body) Green's function demonstrates that it is more precise in the strong-coupling regime (especially away from half filling) than the $GW$ and FLEX approximations, which have a similar complexity. More importantly, this method indicates a Mott-Hubbard gap as the Hubbard $U$ increases, whereas the $GW$ and FLEX methods fail. In addition, the charge correlator obtained from the covariant scheme not only holds the consistency of the static charge susceptibility, but also makes a significant improvement over the random phase approximation calculations.

DOI
10.1103/physrevb.104.125137

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Journal of Physics Condensed Matter•Mar 10, 2026•0 citations
A modified GWGWGW approximation to many-body systems is developed. The approximation has the same computational complexity as the traditional GWGWGW approach, but uses a different truncation scheme. This scheme neglects the high-order connected correlation functions. A covariant (preserving the Ward identities due to the charge conservation) scheme for the two-body correlators is employed, which holds the relation between the charge correlator and the charge susceptibility. The method is tested on the two-dimensional one-band Hubbard model. The results are compared with exact diagonalization, the GWGWGW approximation, the fluctuation-exchange (FLEX) theory, and determinantal Monte Carlo approach. The comparison for the (one-body) Green's function demonstrates that it is more precise in the strong-coupling regime (especially away from half filling) than the GWGWGW and FLEX approximations, which have a similar complexity. More importantly, this method indicates a Mott-Hubbard gap as the Hubbard UUU increases, whereas the GWGWGW and FLEX methods fail. In addition, the charge correlator obtained from the covariant scheme not only holds the consistency of the static charge susceptibility, but also makes a significant improvement over the random phase approximation calculations.
Linear Response Functions Respecting Ward-Takahashi Identity and Fluctuation-Dissipation Theorem within GWGWGW Approximation
The calculation of response functions in correlated electronic systems is one of the most important problems in the condensed matter physics. To obtain a physical response function, preserving both the Ward-Takahashi identity and the fluctuation-dissipation theorem are crucial. Here we propose a self-consistent many body method within the GW framework to calculate the response functions based on the fluctuation-dissipation theorem, which also satisfies the Ward-Takahashi identity. The validity of this methodology is demonstrated on the two-dimensional one-band Hubbard model, where both the Ward-Takahashi identity and fluctuation-dissipation theorem are verified numerically. Moreover, comparing to the accurate spin susceptibility of the determinantal Monte Carlo approach, the results obtained from our method are quite satisfactory and the computational cost are greatly reduced.
Strongly correlated electron systems are generally described by tight-binding lattice Hamiltonians with strong local (onsite) interactions, the most popular being the Hubbard model. Although the half-filled Hubbard model can be simulated by Monte Carlo (MC), physically more interesting cases beyond half-filling are plagued by the sign problem. One therefore should resort to other methods. It was demonstrated recently that a systematic truncation of the set of Dyson-Schwinger equations for correlators of the Hubbard, supplemented by a "covariant" calculation of correlators leads to a convergent series of approximants. The covariance preserves all the Ward identities among correlators describing various condensed matter probes. While first-order (classical), second-order (Hartree-Fock or Gaussian), and third-order (Cubic) covariant approximation were worked out, the fourth-order (quartic) seems too complicated to be effectively calculable in fermionic systems. It turns out that the complexity of the quartic calculation in local interaction models,is manageable computationally. The quartic (Bethe-Salpeter-type) approximation is especially important in 1D and 2D models in which the symmetry-broken state does not exists (the Mermin-Wagner theorem), although strong fluctuations dominate the physics at strong coupling. Unlike the lower-order approximations, it respects the Mermin-Wagner theorem. The scheme is tested and exemplified on the single-band 1D and 2D Hubbard model.
Accidental accuracy and vertex corrections in GWGWGW: Exact benchmarks for the extended Hubbard model
The GWGWGW approximation is the standard tool for quasiparticle predictions in materials, yet its regime of validity in correlated systems remains poorly quantified, because \textit{ab initio} vertex corrections are computationally prohibitive. Using exact diagonalization of the half-filled extended Hubbard model on finite rings as a numerically exact reference, we construct the corresponding model-space GWGWGW theory on the identical Hilbert space and quantify its error as a function of local (UUU) and non-local (VVV) interaction strength. We find that the required vertex correction changes character across the phase diagram: in the weak-coupling regime the effective vertex Γeff<1Γ_{\rm eff} < 1Γeff​<1, reflecting the suppression of RPA charge fluctuations by exact short-range correlations, whereas in the Mott regime ΓeffΓ_{\rm eff}Γeff​ grows monotonically (to ∼3\sim 3∼3 at U=8tU=8tU=8t for N=6N=6N=6), reflecting the local dynamical self-energy structure required to open the Hubbard gap. Vertex corrections in the electron-hole (polarizability) channel are shown to \emph{worsen} the gap error, indicating that reproducing the Mott gap requires dynamical self-energy structure rather than improved screening. For V=0V=0V=0, static COHSEX is accidentally exact at a single crossover U∗≈3.5 tU^* \approx 3.5\,tU∗≈3.5t; finite VVV, through non-local Fock exchange, splits this point into a double-crossover window that collapses toward weak coupling. Even at the crossover, however, the exact spectral function retains Hubbard-band structure that no static functional reproduces, so gap agreement does not imply functional accuracy. These results yield quantitative diagnostics for the reliability of GWGWGW in correlated materials.
The Hubbard model is investigated in the framework of lattice density functional theory (LDFT). The single-particle density matrix ${\ensuremath{\gamma}}_{\mathrm{ij}}$ with respect to the lattice sites is considered as the basic variable of the many-body problem. A new approximation to the interaction-energy functional $W[\ensuremath{\gamma}]$ is proposed which is based on its scaling properties and which recovers exactly the limit of strong electron correlations at half-band filling. In this way, a more accurate description of W is obtained throughout the domain of representability of ${\ensuremath{\gamma}}_{\mathrm{ij}},$ including the crossover from weak to strong correlations. As examples of applications results are given for the ground-state energy, charge-excitation gap, and charge susceptibility of the Hubbard model in one-, two-, and three-dimensional lattices. The performance of the method is demonstrated by comparison with available exact solutions, with numerical calculations, and with LDFT using a simpler dimer ansatz for W. Goals and limitations of the different approximations are discussed.
An approach for particle-hole correlation functions, based on the so-called self-consistent random-phase approximation is developed. This leads to a fully self-consistent RPA-like theory that satisfies the fff-sum rule and several other theorems. As a first step, a simpler self-consistent approach, the renormalized RPA, is solved numerically in the one-dimensional Hubbard model. The charge and the longitudinal spin susceptibility, the momentum distribution, and several ground-state properties are calculated and compared with the exact results. Especially at half-filling, our approach provides quite promising results and matches the exact behavior apart from a general prefactor. The strong-coupling limit of our approach can be described analytically.
Abstract The accurate simulation of strongly correlated electron systems, especially non-Fermi liquid states, remains a central challenge in condensed matter physics, motivating the development of various non-perturbative many-body methods. Such methods are typically benchmarked against determinant quantum Monte Carlo in the Hubbard model, which is limited by the fermionic sign problem and the uncertainties of numerical analytic continuation. To address these issues, we use the exactly solvable Hatsugai–Kohmoto (HK) model as a rigorous testing platform to evaluate three many-body approximations: GW , HGW , and SGW . By comparing Green’s functions, spectral properties, and response functions with exact solutions, we show that the GW approximation, often considered insufficient for describing strong correlation, exhibits a previously unreported solution branch that accurately reproduces the gap structure in the HK model. In addition, using a covariant formalism, we find that HGW provides an accurate description of charge response, while SGW performs well for spin correlations. Our results establish the HK model as a highly effective benchmark system and help refine the understanding of GW methods in strongly correlated regimes.