Here we have developed a FLEX+DMFT formalism, where the symmetry properties of the system are incorporated by constructing a SO(4) generalization of the conventional fluctuation-exchange approximation (FLEX) coupled self-consistently to the dynamical mean-field theory (DMFT). Along with this line, we emphasize that the SO(4) symmetry is the lowest group-symmetry that enables us to investigate superconductivity and antiferromagnetism on an equal footing. We have imposed this by decomposing the electron operator into auxiliary fermionic and slave-boson constituents that respect SU(2)$_{\rm spin}\otimes$SU(2)$_{η{\rm spin}}$. This is used not in a mean-field treatment as in the usual slave-boson formalisms, but instead in the DMFT impurity solver with an SU(2)$_{\rm spin}\otimes$SU(2)$_{η{\rm spin}}$ hybridization function to incorporate the FLEX-generated bath information into DMFT iterations. While there have been attempts such as the doublon-less SU(2) slave-boson formalism, the present "full-SU(2)" slave-boson formalism is expected to provide a new platform for addressing the underlying physics for various quantum orders, which compete with each other and can coexist.
SO(4) FLEX+DMFT formalism with SU(2)⊗SU(2)-symmetric impurity solver for superconductivity in the repulsive Hubbard model
Here we have developed a FLEX+DMFT formalism, where the symmetry properties of the system are incorporated by constructing a SO(4) generalization of the conventional fluctuation-exchange approximation (FLEX) coupled self-consistently to the dynamical mean-field theory (DMFT). Along with this line, we emphasize that the SO(4) symmetry is the lowest group-symmetry that enables us to investigate superconductivity and antiferromagnetism on an equal footing. We have imposed this by decomposing the electron operator into auxiliary fermionic and slave-boson constituents that respect SU(2)spin⊗SU(2)ηspin. This is used not in a mean-field treatment as in the usual slave-boson formalisms, but instead in the DMFT impurity solver with an SU(2)spin⊗SU(2)ηspin hybridization function to incorporate the FLEX-generated bath information into DMFT iterations. While there have been attempts such as the doublon-less SU(2) slave-boson formalism, the present "full-SU(2)" slave-boson formalism is expected to provide a new platform for addressing the underlying physics for various quantum orders, which compete with each other and can coexist.
The dynamical mean-field theory (DMFT) combined with the fluctuation exchange (FLEX) method, namely, FLEX+DMFT, is an approach for correlated electron systems to incorporate both local and nonlocal long-range correlations in a self-consistent manner. We formulate FLEX+DMFT in a systematic way starting from a Luttinger-Ward functional, and apply it to study the d-wave superconductivity in the two-dimensional repulsive Hubbard model. The critical temperature (Tc) curve obtained in the FLEX+DMFT exhibits a dome structure as a function of the filling, which has not been clearly observed in the FLEX approach alone. We trace back the origin of the dome to the local vertex correction from DMFT that renders a filling dependence in the FLEX self-energy. We compare the results with those of GW+DMFT, where the Tc-dome structure is qualitatively reproduced due to the same vertex correction effect, but a crucial difference from FLEX+DMFT is that Tc is always estimated below the N\'eel temperature in GW+DMFT. The single-particle spectral function obtained with FLEX+DMFT exhibits a double-peak structure as a precursor of the Hubbard bands at temperatures above Tc.
Correlated electron systems exhibit a variety of intriguing emergent phenomena, including Mott physics, pseudogap behavior, and unconventional superconductivity. One of the most widely used numerical approaches for investigating these systems is dynamical mean-field theory (DMFT). This dissertation addresses two related problems: how to develop better quantum impurity solvers for DMFT and how to use DMFT results to gain a better understanding of correlated electron systems. The first part of this dissertation develops numerical methods for solving quantum impurity problems, which constitute the central computational task in DMFT calculations. In Chap. 4, we develop a method that combines a tensor-train numerical integration scheme with the inchworm hybridization expansion for quantum impurity problems. Benchmarks on spinless, single-orbital, and multi-orbital impurity models demonstrate the convergence of the Green’s functions to exact or reference results and identify the regimes in which tensor-train compression of Feynman diagrams and the inchworm expansion itself are effective. In Chap. 5, we introduce the concept of counterterms within the hybridization expansion and apply it to a bare hybridization expansion solver that relies on a sum-of-exponentials integration technique. Tests on spinless, multi-orbital, and realistic embedding impurity problems show that counterterms can significantly reduce the required perturbative order and improve the efficiency of hybridization-expansion calculations. The second part of this dissertation applies the cluster extension of DMFT to the single-band Hubbard model. In Chap. 6, we introduce a fluctuation decomposition for the self-energy that eliminates the Fierz ambiguity encountered in conventional fluctuation diagnostics of the Hubbard model. The resulting analysis shows that spin fluctuations make an important contribution to the pseudogap self-energy, while multi-boson contributions are also necessary for a complete description. In Chap. 7, we analyze the spin-fermion coupling and its role in d-wave pairing. Our calculations show that, for antinodal fermions in the pseudogap regime, their coupling to antiferromagnetic spin fluctuations is strongly enhanced relative to the non-interacting limit. A modified Bethe–Salpeter equation analysis further shows that this enhanced spin–fermion coupling boosts the spin-fluctuation-induced contribution to the d-wave pairing susceptibility.
Dynamical mean-field theory (DMFT) provides an optimal local approximation for correlated lattice systems by mapping the lattice onto a self-consistent effective impurity model. To account for the missing long-range correlations, we propose a novel extended approach, which we term fluctuating dynamical mean-field theory (fDMFT). It incorporates collective fluctuations of auxiliary impurity models across different sites via functional integration. Technically, this method involves obtaining a family of DMFT solutions on a grid for a self-consistent auxiliary classical field applied to the lattice. While the result can, in principle, be improved diagrammatically, we find that the minimal version of the theory already yields accurate results, with lowest-order diagrammatic corrections offering only minor improvements. This consistent framework, based on our fluctuating local field concept, demonstrates superior performance for the nearly half-filled Hubbard model compared to other known diagrammatic extensions of DMFT.
Extending the U(1) slave-rotor representation\cite{FG_SRR} of the repulsive Hubbard model, we propose an SU(2) slave-rotor decomposition for the attractive Hubbard model, where the SU(2) slave-rotor variables represent order parameter fluctuations associated with superconductivity and charge density wave. This decomposition method allows us to modify the standard Hartree-Fock mean field theory by incorporating order parameter fluctuations on an equal footing. Deriving an effective SU(2) slave-rotor action from the attractive Hubbard model, and analyzing it at the mean field level, we demonstrate a second order phase transition driven by softening of the slave-rotor variables.
Dynamical mean-field theory (DMFT) is a widely used, nonperturbative computational framework for strongly correlated electron systems. This thesis extends DMFT in two directions: treating disorder and higher-order correlators away from equilibrium, and using near-term quantum computers as impurity solvers. In the first part, we develop two methodological advances for the nonequilibrium DMFT treatment of disordered, interacting systems. The first overcomes the central computational bottleneck of the recently developed nonequilibrium DMFT plus coherent potential approximation (DMFT+CPA) by replacing its explicit numerical disorder averaging with an exact analytical integration, exploiting a normalization property of the Schwinger-Keldysh contour; applied to a disorder-and-interaction quench of the Anderson-Hubbard model, this reveals that weak random disorder promotes thermalization. The second demonstrates that the out-of-time-order correlator (OTOC) can be successfully computed within the existing DMFT+CPA framework, by generalizing the Schwinger-Keldysh contour to a double-folded structure; as a proof-of-principle demonstration, weak disorder is found to accelerate the OTOC's decay in the half-filled Anderson-Hubbard model in the intermediate-coupling regime. In the second part, we explore the use of near-term quantum computers as DMFT impurity solvers. A stable real-time DMFT iteration scheme, designed for compatibility with quantum hardware, is first developed and validated classically against the metal-to-insulator transition. A symmetry-adapted variational quantum eigensolver (VQE) is then benchmarked as the Anderson impurity solver for the converged DMFT Hamiltonian, and is found to reproduce ground-state energies accurately and to extract the single-particle Green's function reliably at intermediate to strong coupling, while accurate ground-state energies are shown not to guarantee accurate dynamics at weak coupling, a key challenge for extending such approaches to correlated metals. Together, we demonstrate that DMFT can be methodologically extended to study disordered and interacting systems away from equilibrium, and to incorporate near-term quantum hardware as a genuinely new computational resource to enhance its capabilities.
Motivated by recent experiments on the triangular lattice Mott-Hubbard system $\ensuremath{\kappa}\text{\ensuremath{-}}{(\mathrm{BEDT}\text{\ensuremath{-}}\mathrm{TTF})}_{2}{\mathrm{Cu}}_{2}{(\mathrm{C}\mathrm{N})}_{3}$, we develop a general formalism to investigate quantum spin liquid insulators adjacent to the Mott transition in Hubbard models. This formalism, dubbed the SU(2) slave-rotor formulation, is an extension of the SU(2) gauge theory of the Heisenberg model to the case of the Hubbard model. Furthermore, we propose the honeycomb lattice Hubbard model (at half filling) as a candidate for a spin liquid ground state near the Mott transition; this is an appealing possibility, as this model can be studied via quantum Monte Carlo simulation without a sign problem. The pseudospin symmetry of Hubbard models on bipartite lattices turns out to play a crucial role in our analysis, and we develop our formalism primarily for the case of a bipartite lattice. We also sketch its development for a general Hubbard model. We develop a mean-field theory to describe spin liquids and some competing states, and apply it to the honeycomb lattice. On the insulating side of the Mott transition, we find an SU(2) algebraic spin liquid (ASL), described by gapless S=1∕2 Dirac fermions (spinons) coupled to a fluctuating SU(2) gauge field. This result contrasts with that obtained via a U(1) slave-rotor approach, which instead found a U(1) ASL. That formulation does not respect the pseudospin symmetry, and is therefore not correct on the honeycomb lattice. We construct a low-energy effective theory describing the ASL phase, the conducting semimetal phase and the Mott transition between them. This physics can be detected in numerical simulations via the simultaneous presence of substantial antiferromagnetic and valence-bond solid correlations. In the SU(2) ASL, these observables have slowly decaying fluctuations in space and time, described by power laws with the same critical exponent. We recover the results of the U(1) slave-rotor formulation in the presence of a strong breaking of pseudospin symmetry. Our analysis suggests that both a third-neighbor electron hopping, and/or pseudospin-breaking terms such as a nearest-neighbor density interaction, may help to stabilize a spin liquid phase.