Using a variational Monte Carlo method, we study competitions of strong electron-electron and electron-phonon interactions in the ground state of Holstein-Hubbard model on a square lattice. At half filling, an extended intermediate metallic or weakly superconducting (SC) phase emerges, sandwiched by antiferromagnetic and charge order (CO) insulating phases. By the carrier doping into the CO insulator, the SC order dramatically increases for strong electron-phonon couplings, but largely hampered by wide phase separation (PS) regions. Superconductivity is optimized at the border to the PS.
Eliashberg theory provides a theoretical framework for understanding the phenomenon of superconductivity when pairing between two electrons is mediated by phonons, and retardation effects are fully accounted for. However, when a direct Coulomb interaction between two electrons is also present, this interaction is only partially accounted for. In this work we use a well-defined Hamiltonian, the Hubbard-Holstein model, to examine this competition more rigorously, using exact diagonalization on a two-site system. We find that the direct electron-electron repulsion between two electrons has a sign…
We have studied the d-wave pairing-instability in the two-dimensional Holstein-Hubbard model at the level of a full fluctuation exchange approximation which treats both Coulomb and electron-phonon (EP) interaction diagrammatically on an equal footing. A generalized numerical renormalization group technique has been developed to solve the resulting self-consistent field equations. The $d$-wave superconducting phase diagram shows an optimal T_c at electron concentration <n> ~ 0.9 for the purely electronic Hubbard system. The EP interaction suppresses the d-wave T_c which drops to zero when the p…
A variational approach is proposed to determine some properties of the adiabatic Holstein-Hubbard model which describes the interactions between a static atomic lattice and an assembly of fermionic charge carriers. The sum of the electronic energy and the lattice elastic energy is proved to have minima with a polaron structure in a certain domain of the phase diagram. Our analytical work consists in the expansion of these energy minima from the zero electronic transfer limit which remarkably holds for a finite amplitude of the onsite Hubbard repulsion and for an unbounded lattice size.
We investigate the role of electron-electron and electron-phonon interactions in strongly correlated systems by performing unbiased quantum Monte Carlo simulations in the square lattice Hubbard-Holstein model at half-filling. We study the competition and interplay between antiferromagnetism (AFM) and charge-density wave (CDW), establishing its very rich phase diagram. In the region between AFM and CDW phases, we have found an enhancement of superconducting pairing correlations, favoring (nonlocal) $s$-wave pairs. Our study sheds light over past inconsistencies in the literature, in particular …
We present a theoretical study of superconductivity of polarons in the Hubbard-Holstein model. A residual kinematic interaction proportional to the square of the polaron hopping energy between polarons and phonons provides a pairing field for the polarons. We find that superconducting instability in the d-wave channel is possible with small transition temperatures which is maximum in the large to small polaron cross-over region. An s-wave instability is found to be not possible when the effective on-site interaction between polarons is repulsive.
We consider the Hubbard-Holstein model in the adiabatic limit to investigate the effects of electron-electron interactions on the electron-phonon coupling. To this aim we compute at any momentum and filling the static charge susceptibility of the Hubbard model within the Gutzwiller approximation and we find that electron-electron correlations effectively screen the electron coupling to the lattice. This screening is more effective at large momenta and, as a consequence, the charge-density wave phase due to the usual Peierls instability of the Fermi surface momenta is replaced by a phase-separa…
We analyze the quantum phase diagram of the Holstein-Hubbard model using an asymptotically exact strong-coupling expansion. We find all sorts of interesting phases including a pair-density wave (PDW), a charge 4e (and even a charge 6e) superconductor, regimes of phase separation, and a variety of distinct charge-density-wave (CDW), spin-density-wave (SDW) and superconducting regimes. We chart the crossovers that occur as a function of the degree of retardation, i.e. the ratio of characteristic phonon frequency to the strength of interactions.
The single bipolaron problem is examined in the context of the 1D Holstein-Hubbard model, emphasizing analogies and differences with respect to the complementary single polaron physics. The bipolaron band structure below the phonon threshold is revealed, showing a complex relationship between numerous excited bands as the adiabatic limit is approached. Light bipolarons with significant binding energy, the stability of large bipolarons, the small to large bipolaron crossover as a function of the Hubbard repulsion, as well as the bipolaron dissociation, are investigated in detail, disentangling …
We investigate the interplay between the electron-electron and the electron-phonon interaction in the Hubbard-Holstein model. We implement the flow-equation method to investigate within this model the effect of correlation on the electron-phonon effective coupling and, conversely, the effect of phonons in the effective electron-electron interaction. Using this technique we obtain analytical momentum-dependent expressions for the effective couplings and we study their behavior for different physical regimes. In agreement with other works on this subject, we find that the electron-electron attra…
We present a detailed numerical study of the Hubbard-Holstein model in one dimension at half filling, including full finite-frequency quantum phonons. At half filling, the effects of the electron-phonon and electron-electron interactions compete, with the Holstein phonon coupling acting as an effective negative Hubbard onsite interaction U that promotes on-site electron pairs and a Peierls charge-density wave state. Most previous work on this model has assumed that only Peierls or U>0 Mott insulator phases are possible at half filling. However, there has been speculation that a third metallic …
We study the effect of long-range hoppings on Tc for the two-dimensional (2D) Hubbard model with and without Holstein phonons using parameters evaluated from band-structure calculations for cuprates. Employing the dynamical cluster approximation (DCA) with a quantum Monte Carlo (QMC) cluster solver for a 4-site cluster, we observe that without phonons, the long-range hoppings, t' and t'', generally suppress Tc. We argue that this trend remains valid for larger clusters. In the presence of the Holstein phonons, a finite t' enhances Tc in the under-doped region for the hole-doped system, consist…
We present determinant quantum Monte Carlo simulations of the hole-doped single-band Hubbard-Holstein model on a square lattice, to investigate how quasiparticles emerge when doping a Mott insulator (MI) or a Peierls insulator (PI). The MI regime at large Hubbard interaction $U$ and small relative electron-phonon coupling strength $λ$ is quickly suppressed upon doping, by drawing spectral weight from the upper Hubbard band and shifting the lower Hubbard band towards the Fermi level, leading to a metallic state with emergent quasiparticles at the Fermi level. On the other hand, the PI regime at…
The one-dimensional Holstein-Hubbard model with two electrons of opposite spin is studied using an extension of a recently developed quantum Monte Carlo method, and a very simple yet rewarding variational approach, both based on a canonically transformed Hamiltonian. The quantum Monte Carlo method yields very accurate results in the regime of small but finite phonon frequencies, characteristic of many strongly correlated materials such as, e.g., the cuprates and the manganites. The influence of electron-electron repulsion, phonon frequency and temperature on the bipolaron state is investigated…
The Hubbard-Holstein model is one of the simplest to incorporate both electron-electron and electron-phonon interactions. In one dimension at half filling the Holstein electron-phonon coupling promotes onsite pairs of electrons and a Peierls charge density wave while the Hubbard onsite Coulomb repulsion U promotes antiferromagnetic correlations and a Mott insulating state. Recent numerical studies have found a possible third intermediate phase between Peierls and Mott states. From direct calculations of charge and spin susceptibilities, we show that (i) As the electron-phonon coupling is incre…
The two-dimensional Holstein-Hubbard model is studied by means of continuous-time quantum Monte Carlo simulations. Using renormalization-group-invariant correlation ratios and finite-size extrapolation, the critical temperature of the charge-density-wave transition is determined as a function of coupling strength, phonon frequency, and Hubbard repulsion. The phase transition is demonstrated to be in the universality class of the two-dimensional Ising model and detectable via the fidelity susceptibility. The structure of the ground-state phase diagram and the possibility of a bipolaronic metal …
We show that a nearest-neighbor singlet phase results (from an effective Hamiltonian) for the one-dimensional Hubbard-Holstein model in the regime of strong electron-electron and electron-phonon interactions and under non-adiabatic conditions ($t/ω_0 \leq 1$). By mapping the system of nearest-neighbor singlets at a filling $N_p/N$ onto a hard-core-boson (HCB) $t$-$V$ model at a filling $N_p/(N-N_p)$, we demonstrate explicitly that superfluidity and charge-density-wave (CDW) occur mutually exclusively with the diagonal long range order manifesting itself only at one-third filling. Furthermore, …
In iron pnictides, we find that the moderate electron-phonon interaction due to the Fe-ion oscillation can induce the critical d-orbital fluctuations, without being prohibited by the Coulomb interaction. These fluctuations give rise to the strong pairing interaction for the s-wave superconducting (SC) state without sign reversal ($s_{++}$-wave state), which is consistent with experimentally observed robustness of superconductivity against impurities. When the magnetic fluctuations due to Coulomb interaction are also strong, the SC state shows a smooth crossover from the s-wave state with sign …
We present a diagrammatic Monte Carlo study of the properties of the Hubbard-Holstein bipolaron on a two-dimensional square lattice. With a small Coulomb repulsion, U, and with increasing electron-phonon interaction, and when reaching a value about two times smaller than the one corresponding to the transition of light polaron to heavy polaron, the system suffers a sharp transition from a state formed by two weakly bound light polarons to a heavy, strongly bound on-site bipolaron. Aside from this rather conventional bipolaron a new bipolaron state is found for large U at intermediate and large…
The fluctuation exchange (FLEX) approximation is applied to study the Holstein-Hubbard model. Due to the retarded nature of the phonon-mediated electron-electron interaction, neither fast Fourier transform (FFT) nor previously developed NRG methods for Hubbard-type purely electronic models are applicable, while brute force solutions are limited by the demands on computational time and storage which increase rapidly at low temperature $T$. Here,we describe a new numerical renormalization group (NRG) technique to solve the FLEX equations efficiently. Several orders of magnitude of CPU time and s…
Phase diagram of the Hubbard-Holstein model in the coexistence of electron-electron and electron-phonon interactions has been theoretically obtained with the density-matrix renormalization group method for one-dimensional (1D) systems, where an improved warm-up (the recursive sweep) procedure has enabled us to calculate various correlation functions. We have examined the cases of (i) the systems half-filled by electrons for the full parameter space spanned by the electron-electron and electron-phonon coupling constants and the phonon frequency, (ii) non-half-filled system, and (iii) trestle la…
Quantum Monte Carlo Simulation of Bipolaron Superconductivity in Extended Hubbard--Holstein models on Face-Centered-Cubic and Body-Centered-Cubic Lattices
The spatially localized bound states of two electrons in the adiabatic two-dimensional Holstein-Hubbard model on a square lattice are investigated both numerically and analytically. The interplay between the electron-phonon coupling g, which tends to form bipolarons and the repulsive Hubbard interaction $\upsilon \geq 0$, which tends to break them, generates many different ground-states. There are four domains in the $g,\upsilon$ phase diagram delimited by first order transition lines. Except for the domain at weak electron-phonon coupling (small g) where the electrons remain free, the electro…
We derive an effective Hamiltonian for the one-dimensional Hubbard-Holstein model, valid in a regime of both strong electron-electron (e-e) and electron-phonon (e-ph) interactions and in the non-adiabatic limit ($t/ω_0 \leq 1$), by using a non-perturbative approach. We obtain the phase diagram at quarter-filling by employing a modified Lanczos method and studying various density-density correlations. The spin-spin AF (antiferromagnetic) interactions and nearest-neighbor repulsion, resulting from the e-e and the e-ph interactions respectively, are the dominant terms (compared to hopping) and co…
We study the tunneling dynamics of dopant-induced hole polarons which are self-localized by electron-phonon coupling in a two-dimensional antiferro- magnet. Our treatment is based on a path integral formulation of the adia- batic approximation, combined with many-body tight-binding, instanton, con- strained lattice dynamics, and many-body exact diagonalization techniques. Our results are mainly based on the Holstein-$tJ$ and, for comparison, on the Holstein-Hubbard model. We also study effects of 2nd neighbor hopping and long-range electron-electron Coulomb repulsion. The polaron tunneling dyn…
A pair-density-wave (PDW) is a novel superconducting state with an oscillating order parameter. A microscopic mechanism that can give rise to it has been long sought but has not yet been established by any controlled calculation. Here we report a density-matrix renormalization group (DMRG) study of an effective $t$-$J$-$V$ model, which is equivalent to the Holstein-Hubbard model in a strong-coupling limit, on long two-, four- and six-leg triangular cylinders. While a state with long-range PDW order is precluded in one dimension, we find strong quasi-long-range PDW order with a divergent PDW su…
Looking for superconductors with higher transition temperature requires a guiding principle. In conventional superconductors, electrons pair up into Cooper pairs via the retarded attraction mediated by electron-phonon coupling. Higher-frequency phonon (or smaller atomic mass) leads to higher superconducting transition temperature, known as the isotope effect. Furthermore, superconductivity is the only instability channel of the metallic normal state. In correlated systems, the above simple scenario could be easily violated. The strong local interaction is poorly screened, and this conspires wi…
By using variational wave functions and quantum Monte Carlo techniques, we investigate the interplay between electron-electron and electron-phonon interactions in the two-dimensional Hubbard-Holstein model. Here, the ground-state phase diagram is triggered by several energy scales, i.e., the electron hopping $t$, the on-site electron-electron interaction $U$, the phonon energy $ω_0$, and the electron-phonon coupling $g$. At half filling, the ground state is an antiferromagnetic insulator for $U \gtrsim 2g^2/ω_0$, while it is a charge-density-wave (or bi-polaronic) insulator for $U \lesssim 2g^…
We study the effective mass of the bipolarons and essentially the possibility to get both light and strongly bound bipolarons in the Holstein-Hubbard model and some variations in the vicinity of the adiabatic limit. Several approaches to investigate the quantum mobility of polarons and bipolarons are proposed for this model. It is found that the bipolaron mass generally remains very large except in the vicinity of the triple point of the phase diagram, where the bipolarons have several degenerate configurations at the adiabatic limit (single site (S0), two sites (S1) and quadrisinglet (QS)), w…
We describe a quantum simulator for the Hubbard--Holstein model (HHM), comprising two dressed Rydberg atom species held in a monolayer by independent painted potentials, predicting that boson-mediated preformed pairing, and Berezinskii--Kosterlitz--Thouless (BKT) transition temperatures are experimentally accessible. The HHM is important for modeling the essential physics of unconventional superconductors. Experimentally realizable quantum simulators for HHMs are needed: (1) since HHMs are difficult to solve numerically and analytically, (2) to explore how competition between electron-phonon i…
We investigate the optical response of a charge-transfer complex in a condensed phase driven by an external laser field. Our model includes an instantaneous short-range Coulomb interaction and a local optical vibrational mode described by the Holstein-Hubbard (HH) model. Although characterization of the HH model for a bulk system has typically been conducted using a complex phase diagram, this approach is not sufficient for investigations of dynamical behavior at finite temperature, in particular for studies of nonlinear optical properties, where the time irreversibility of the dynamics that a…
The bound states of two electrons in the adiabatic Holstein-Hubbard model are studied numerically in one and two dimensions from the anticontinuous limit. This model involves a competition between a local electron-phonon coupling (with a classical lattice) which tends to form pairs of electrons and the repulsive Hubbard interaction $U \geq 0$ which tends to break them. In 1D, the ground-state always consists in a pair of localized polarons in a singlet state. They are located at the same site for U=0. Increasing U, there is a first order transition at which the bipolaron becomes a spin singlet…
We study competitions between charge uniform and inhomogeneous states in two-dimensional Hubbard models by using a variational Monte Carlo method. At realistic parameters for cuprate superconductors, emergent effective attraction of carriers generated from repulsive Coulomb interaction leads to charge/spin stripe ground states, which severely compete with uniform superconducting excited states in the energy scale of 10 K for the cuprates. Stripe period increases with decreasing hole doping $δ$, which agrees with the experiments for La-based cuprates at $δ$ = 1/8. For lower $δ$, we find a phase…
We investigate the effect of electronic correlations on the coupling of electrons to Holstein phonons in the one-band Hubbard model. We calculate the static electron-phonon vertex within linear response of Kotliar-Ruckenstein slave-bosons in the paramagnetic saddle-point approximation. Within this approach the on-site Coulomb interaction U strongly suppresses the coupling to Holstein phonons at low temperatures. Moreover the vertex function does not show particularly strong forward scattering. Going to larger temperatures kT\sim t we find that after an initial decrease with U, the electron-pho…
We present details of a continuous-time quantum Monte-Carlo algorithm for the screened Hubbard-Froehlich bipolaron. We simulate the bipolaron in one dimension with arbitrary interaction range in the presence of Coulomb repulsion, computing the effective mass, binding energy, total number of phonons associated with the bipolaron, mass isotope exponent and bipolaron radius in a comprehensive survey of the parameter space. We discuss the role of the range of the electron-phonon interaction, demonstrating the evolution from Holstein to Froehlich bipolarons and we compare the properties of bipolaro…
The isotope effect (IE) in the two-dimensional Hubbard model with Holstein phonons is studied using the dynamical cluster approximation with quantum Monte Carlo. At small electron-phonon (EP) coupling the IE is negligible. For larger EP coupling there is a large and positive IE on the superconducting temperature that decreases with increasing doping. A significant IE also appears in the low-energy density of states, kinetic energy and charge excitation spectrum. A negligible IE is found in the pseudogap and antiferromagnetic (AF) properties at small doping whereas the AF susceptibility at inte…
We use an unbiased, continuous-time quantum Monte Carlo method to address the possibility of a zero-temperature phase without charge-density-wave (CDW) order in the Holstein and, by extension, the Holstein-Hubbard model on the half-filled square lattice. In particular, we present results spanning the whole range of phonon frequencies, allowing us to use the well understood adiabatic and antiadiabatic limits as reference points. For all parameters considered, our data suggest that CDW correlations are stronger than pairing correlations even at very low temperatures. These findings are compatibl…
We investigate a two-orbital model for iron-based superconductors to elucidate the effect of interplay between electron correlation and Jahn-Teller electron-phonon coupling by using the dynamical mean-field theory combined with the exact diagonalization method. When the intra- and inter-orbital Coulomb interactions, $U$ and $U'$, increase with $U=U'$, both the local spin and orbital susceptibilities, $χ_{s}$ and $χ_{o}$, increase with $χ_{s}=χ_{o}$ in the absence of the Hund's rule coupling $J$ and the electron-phonon coupling $g$. In the presence of $J$ and $g$, there are distinct two regimes…
Ghost-RISB for Correlated Electron-Phonon Systems: Application to the Hubbard-Holstein Model
Center for Computational Quantum Physics, Flatiron Institute（平铺研究所计算量子物理中心）；International School for Advanced Studies (SISSA)（高级研究国际学院）；Institute of Solid State Physics, TU Wien（维也纳工业大学固体物理研究所）
A series of weak-coupling perturbation theories which include the lowest-order vertex corrections are applied to the attractive Holstein model in infinite dimensions. The approximations are chosen to reproduce the iterated perturbation theory in the limit of half-filling and large phonon frequency (where the Holstein model maps onto the Hubbard model). Comparison is made with quantum Monte Carlo solutions to test the accuracy of different approximation schemes.
In this work, we highlight how trapped-ion quantum systems can be used to study generalized Holstein models, and benchmark expensive numerical calculations. We study a particular spin-Holstein model that can be implemented with arrays of ions confined by individual microtraps, and that is closely related to the Holstein model of condensed matter physics, used to describe electron-phonon interactions. In contrast to earlier proposals, we focus on simulating many-electron systems and inspect the competition between charge-density wave order, fermion pairing and phase separation. In our numerical…
In one dimension the coupling of electrons to phonons leads to a transition from a metallic to a Peierls distorted insulated state if the coupling exceeds a critical value. On the other hand, in two dimensions the electron-phonon interaction may also lead to the formation of Cooper pairs. This competition of superconductivity and charge order (in conjunction with a lattice distortion) is studied in this letter by means of the projector-based renormalization method (PRM). Increasing the electron-phonon interaction, we find a crossover behavior between a purely superconducting state and a charge…
The electron-phonon (e-ph) interaction remains of great interest in condensed matter physics and plays a vital role in realizing superconductors, charge-density-waves (CDW), and polarons. We study the two-dimensional Holstein model for e-ph coupling using determinant quantum Monte Carlo across a wide range of its phase diagram as a function of temperature, electron density, dimensionless e-ph coupling strength, and the adiabatic ratio of the phonon frequency to the Fermi energy. We describe the behavior of the CDW correlations, the competition between superconducting and CDW orders and polaron…
The molecular-crystal model, that describes a one-dimensional electron gas interacting with quartic anharmonic lattice vibrations, offers great potentials in the mapping of a relatively wide range of low-dimensional fermion systems coupled to optical phonons onto quantum liquids with retarded interactions. Following a non-perturbative approach involving non-Gaussian partial functional integrations of lattice degrees of freedom, the exact expression of the phonon-mediated two-electron action for this model is derived. With the help of Hubbard-Stratonovich transformation the charge-density-wave …
We study the competition of antiferromagnetism and d-wave superconductivity at zero-temperature in the two-dimensional Hubbard model using Cellular Dynamical Mean Field Theory. The interplay between the two phases depends strongly on the strength of the correlation. At strong coupling ($ U \ge 8t$) the two phases do not mix, and a first-order transition takes place as a function of doping between two pure phases. At weak-coupling ($U \le 8t$) the two order parameters coexist within the same solution in a range of doping and the system smoothly evolves from the antiferromagnet to the supercondu…
Cooperation and competition between the antiferromagnetic, d-wave superconducting and Mott-insulating states are explored for the two-dimensional Hubbard model including nearest and next-nearest-neighbor hoppings at zero temperature. Using the variational cluster approach with clusters of different shapes and sizes up to 10 sites, it is found that the doping-driven transition from a phase with microscopic coexistence of antiferromagnetism and superconductivity to a purely superconducting phase is discontinuous for strong interaction and accompanied by phase separation. At half-filling the syst…
The effect of Holstein electron-phonon interaction on a Hubbard model close to a Mott-Hubbard transition at half-filling is investigated by means of Dynamical Mean-Field Theory. We observe a reduction of the effective mass that we interpret in terms of a reduced effective repulsion. When the repulsion is rescaled to take into account this effect, the quasiparticle low-energy features are unaffected by the electron-phonon interaction. Phonon features are only observed within the high-energy Hubbard bands. The lack of electron-phonon fingerprints in the quasiparticle physics can be explained int…
We theoretically study the competition among different electronic phases in molecular conductors $κ$-(BEDT-TTF)$_2$X. The ground-state properties of a 3/4-filled extended Hubbard model with the $κ$-type geometry are investigated by a variational Monte Carlo method. We find various competing phases: dimer-Mott insulator, polar charge-ordered insulator, 3-fold charge-ordered metal, and superconductivity, whose pairing symmetry is an "extended-$s$+$d_{x^2-y^2}$"-wave type. Our results show that the superconducting phase is stabilized not on the verge of the Mott metal-insulator transition but nea…
We present studies of an effective model which is a simple generalization of the standard model of a local pair superconductor with on-site pairing (i.e., the model of hard core bosons on a lattice) to the case of finite pair binding energy. The tight binding Hamiltonian consists of (i) the effective on-site interaction U, (ii) the intersite density-density interactions W between nearest-neighbours, and (iii) the intersite charge exchange term I, determining the hopping of electron pairs between nearest-neighbour sites. In the analysis of the phase diagrams and thermodynamic properties of this…
The competition between the length scales associated with the periodicity of a lattice potential and the cyclotron radius of a uniform magnetic field is known to have dramatic effects on the single-particle properties of a quantum particle, e.g., the fractal spectrum is known as the Hofstadter butterfly. Having this intricate competition in mind, we consider a two-component Fermi gas on a square optical lattice with opposite synthetic magnetic fields for the components, and study its effects on the many-body BCS-pairing phenomenon. By a careful addressing of the distinct superfluid transitions…
