Using a variational numerical method we compute the time-evolution of the Holstein-Hubbard bipolaron from its ground state when at t=0 the constant electric field is switched on. The system is evolved taking into account full quantum effects until it reaches a quasi-stationary state. In the zero-field limit the current shows Bloch oscillations characteristic for the adiabatic regime where the electric field causes the bipolaron to evolve along the quasiparticle band. Bipolaron remains bound and the net current remains zero in this regime. At larger electric fields the system enters the dissipative regime with a finite steady-state current. Concomitantly, the bipolaron dissociates into two separate polarons. By examining different parameter regimes we show that the appearance of a finite steady-state current is inevitably followed by the dissociation of the bipolaron.
Employing the recently developed self-consistent variational basis generation scheme, we have investigated the bipolaron-bipolaron interaction within the purview of Holstein-Hubbard and the extended-Holstein-Hubbard (F2H) model on a discrete one-dimensional lattice. The density-matrix renormalization group (DMRG) method has also been used for the Holstein-Hubbard model. We have shown that there exists no bipolaron-bipolaron attraction in the Holstein-Hubbard model. In contrast, we have obtained clear-cut bipolaron-bipolaron attraction in the F2H model. Composite bipolarons are formed above a c…
We numerically and analytically calculate the properties of the bipolaron in an extended Hubbard Holstein model, which has a longer range electron-phonon coupling like the Fr\" ohlich model. In the strong coupling regime, the effective mass of the bipolaron in the extended model is much smaller than the Holstein bipolaron mass. In contrast to the Holstein bipolaron, the bipolaron in the extended model has a lower binding energy and remains bound with substantial binding energy even in the large-U limit. In comparison with the Holstein model where only a singlet bipolaron is bound, in the exten…
With increasing electron-phonon coupling as described within the t-J-Holstein model, bipolaron kinetic energy is lowered in comparison with that of the polaron. This effect is accompanied with "undressing" of bipolaron from lattice degrees of freedom. Consequently, the effective bipolaron mass becomes smaller than the polaron mass. Magnetic as well as lattice degrees of freedom cooperatively contribute to formation of spin-lattice bipolarons.
The formation of a finite density multipolaronic state is analyzed in the context of the Holstein model using the Dynamical Mean-Field Theory. The spinless and spinful fermion cases are compared to disentangle the polaron crossover from the bipolaron formation. The exact solution of Dynamical Mean-Field Theory is compared with weak-coupling perturbation theory, non-crossing (Migdal), and vertex correction approximations. We show that polaron formation is not associated to a metal-insulator transition, which is instead due to bipolaron formation.
The emergence of the bipolaronic phase and the formation of the heavy-electron state in the anharmonic Holstein model are investigated using the dynamical mean-field theory in combination with the exact diagonalization method. For a weak anharmonicity, it is confirmed that the first-order polaron-bipolaron transition occurs from the observation of a discontinuity in the behavior of several physical quantities. When the anharmonicity is gradually increased, the polaron-bipolaron transition temperature is reduced as well as the critical values of the electron-phonon coupling constant for polaron…
The influence of next-nearest neighbor electron hopping, $t^{\prime}$, on the polaron and bipolaron formation in a square Hubbard-Holstein model is investigated within a variational approach. The results for electron-phonon and electron-electron correlation functions show that a negative value of $t^{\prime}$ induces a strong anisotropy in the lattice distortions favoring the formation of nearest neighbor intersite bipolaron. The role of $t^{\prime}$, electron-phonon and electron-electron interactions is briefly discussed in view of the formation of charged striped domains.
We investigate the Holstein model by using the dynamical mean-field theory combined with the exact diagonalization method. Below a critical temperature Tcr, a coexistence of the polaronic and the bipolaronic solutions is found for the same value of the electron-phonon coupling $ in the range gc1(T)<g<gc2(T). In the coexistence region, the system shows a first order phase transition from the bipolaronic to the polaronic states as T decreases at T=Tp(<Tcr), where the double occupancy and the lattice fluctuation together with the anharmonicity of the effective ion potential change discontinuously…
The one-electron spectral function of the Holstein-Hubbard bipolaron in one dimension is studied using cluster perturbation theory together with the Lanczos method. In contrast to other approaches, this allows one to calculate the spectrum at continuous wave vectors and thereby to study, for the first time, the dispersion and the spectral weight of quasiparticle features. The formation of polarons and bipolarons, and their manifestation in the spectral properties of the system, is studied for the cases of intermediate and large phonon frequencies, with and without Coulomb interaction. A good a…
We study the ground state of 1D Holstein single polaron with next nearest neighbour electron hopping (NNN), employing a variational approximation based on exact diagonalization. Our investigation reveals that, depending upon the sign and magnitude of the NNN hopping integral with respect to nearest neighbour hopping, the polaron band minima may occur at non-zero kGS. We compare the present scenario with the SSH polarons, where a similar feature is also observed, albeit, due to very different mechanism. Our initial investigation of triplet bipolarons, in presence of an attractive extended Hubba…
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 …
A comprehensive picture of polaron and bipolaron physics is essential to understand the optical absorption spectrum in many materials with electron-phonon interactions. In particular, the finite-temperature properties are of interest since they play an important role in many experiments. Here, we combine the parallel two-site time-dependent variational principle algorithm (p2TDVP) with local basis optimization (LBO) and purification to calculate time-dependent current-current correlation functions. From this information, we extract the optical conductivity for the Holstein polaron and bipolaro…
Quantum Monte Carlo Simulation of Bipolaron Superconductivity in Extended Hubbard--Holstein models on Face-Centered-Cubic and Body-Centered-Cubic Lattices
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…
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…
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 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…
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 …
The results of a comparative study of electronic spectral properties as well as phonon Probability Distribution Function (PDF) are reported. The study is done using Dynamical Mean Field Theory for the half-filled spinless and spinful Holstein model and for a single hole in Holstein t-J model. Qualitative changes in phonon PDF signals a polaronic crossover while an electronic Metal Insulator Transition (MIT) due to pairing into a bipolaronic state can be seen from a gap in the electronic DOS or by the vanishing of the quasi particle spectral weight. MIT can be observed only at sufficiently high…
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…
We revisit the two-site Hubbard-Holstein model by using extended phonon coherent states. The nontrivial singlet bipolaron is studied exactly in the whole coupling regime. The ground-state (GS) energy and the double occupancy probability are calculated. The linear entropy is exploited successfully to quantify bipartite entanglement between electrons and their environment phonons, displaying a maximum entanglement of the singlet-bipolaron in strong coupling regime. A dramatic drop in the crossover regime is observed in the GS fidelity and its susceptibility. The bipolaron properties is also char…
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 explore the properties of the bipolaron in a 1D Holstein-Hubbard model with dynamical quantum phonons. Using a recently developed variational method combined with analytical strong coupling calculations, we compute correlation functions, effective mass, bipolaron isotope effect and the phase diagram. The two site bipolaron has a significantly reduced mass and isotope effect compared to the on-site bipolaron, and is bound in the strong coupling regime up to twice the Hubbard U naively expected. The model can be described in this regime as an effective t-J-V model with nearest neighbor repuls…
We investigate metal-insulator transitions in the Holstein-Hubbard model as a function of the on-site electron-electron interaction U and the electron-phonon coupling g. We use several different numerical methods to calculate the phase diagram, the results of which are in excellent agreement. When the electron-electron interaction U is dominant the transition is to a Mott-insulator; when the electron-phonon interaction dominates, the transition is to a localised bipolaronic state. In the former case, the transition is always found to be second order. This is in contrast to the transition to th…
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…
We study the isotope effects arising from the coupling of correlated electrons with dispersionless phonons by considering the Hubbard-Holstein model at half-filling within the dynamical mean-field theory. In particular we calculate the isotope effects on the quasi-particle spectral weight $Z$, the renormalized phonon frequency, and the static charge and spin susceptibilities. In the weakly correlated regime $U/t \lesssim 1.5$, where $U$ is the Hubbard repulsion and $t$ is the bare electron half-bandwidth, the physical properties are qualitatively similar to those characterizing the Holstein mo…
We present the phase diagram and dynamical correlation functions for the Holstein-Hubbard model at half filling and at zero temperature. The calculations are based on the Dynamical Mean Field Theory. The effective impurity model is solved using Exact Diagonalization and the Numerical Renormalization Group. Excluding long-range order, we find three different paramagnetic phases, metallic, bipolaronic and Mott insulating, depending on the Hubbard interaction U and the electron-phonon coupling g. We present the behaviour of the one-electron spectral functions and phonon spectra close to the metal…
We present results on the dynamical correlation functions of the particle-hole symmetric Holstein-Hubbard model at zero temperature, calculated using the dynamical mean field theory which is solved by the numerical renormalization group method. We clarify the competing influences of the electron-electron and electron-phonon interactions particularity at the different metal to insulator transitions. The Coulomb repulsion is found to dominate the behaviour in large parts of the metallic regime. By suppressing charge fluctuations, it effectively decouples electrons from phonons. The phonon propag…
We re-examine the Peierls insulator to Mott insulator transition scenario in the one-dimensional Holstein-Hubbard model where, at half-filling, electron-phonon and electron-electron interactions compete for establishing charge- and spin-density-wave states, respectively. By means of large-scale density-matrix renormalization group calculations we determine the spin, single-particle and two-particle excitation gaps and prove--in the course of a careful finite-size scaling analysis--recent claims for an intervening metallic phase in the weak-coupling regime. We show that for large phonon frequen…
We study the Hubbard-Holstein model, which includes both the electron-electron and electron-phonon interactions characterized by $U$ and $g$, respectively, employing the dynamical mean-field theory combined with Wilson's numerical renormalization group technique. A zero temperature phase diagram of metal-insulator and insulator-insulator transitions at half-filling is mapped out which exhibits the interplay between $U$ and $g$. As $U$ ($g$) is increased, a metal to Mott-Hubbard insulator (bipolaron insulator) transition occurs, and the two insulating states are distinct and can not be adiabati…
We analyze the ground-state properties of strongly-correlated electrons coupled with phonons by means of a generalized Gutzwiller wavefunction which includes phononic degrees of freedom. We study in detail the paramagnetic half-filled Hubbard-Holstein model, where the electron-electron interaction can lead to a Mott transition, and the electron-phonon coupling to a bipolaronic transition. We critically discuss the quality of the proposed wavefunction in describing the various transitions and crossovers that occur as a function of the parameters. Previous variational attempts are recovered as p…
We investigate polaron formation in a many-electron system in the presence of a local repulsion sufficiently strong to prevent local-bipolaron formation. Specifically, we consider a Hubbard-Holstein model of interacting electrons coupled to dispersionless phonons of frequency $ω_0$. Numerically solving the model in a small one-dimensional cluster, we find that in the nearly adiabatic case $ω_0 < t$, the necessary and sufficient condition for the polaronic regime to occur is that the energy gain in the atomic (i.e., extremely localized) regime ${\cal E}_{pol}$ overcomes the energy of the purely…
The one-dimensional Holstein model and its generalizations have been studied extensively to understand the effects of electron-phonon interaction. The half-filled case is of particular interest, as it describes a transition from a metallic phase with a spin gap due to attractive backscattering to a Peierls insulator with charge-density-wave (CDW) order. Our quantum Monte Carlo results support the existence of a metallic phase with dominant power-law charge correlations, as described by the Luther-Emery fixed point. We demonstrate that for Holstein and also for purely fermionic models the spin …
We show that the current carrier density collapse in doped manganites, which results from bipolaron formation in the paramagnetic phase, leads to a colossal change of the optical conductivity in an external magnetic field at temperatures close to the ferromagnetic transition. As with the colossal magnetoresistance (CMR) itself, the corresponding magnetooptical effect is explained by the dissociation of localized bipolarons into mobile polarons owing to the exchange interaction with the localized Mn spins in the ferromagnetic phase. The effect is positive at low frequencies and negative in the …
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…
The polaron, an electron dressed with HCB excitations, remains light even in the strong coupling limit as its effective mass remains of the order of the free electron mass. This result is in a sharp contrast to the Holstein model where the electron effective mass increases exponentially with the electron-phonon coupling. HCB degrees of freedom mediate the attractive potential between two electrons that form a bound singlet bipolaron state at any non-zero coupling strength. In the low-frequency regime of the electron spectral function we observe a quasi-particle (QP) band that is separated from…
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）
