Electron-phonon interactions play a key role in many branches of solid-state physics. Here, our focus is on the transport properties of one-dimensional systems, and we apply efficient real-time matrix-product state methods to compute the optical and thermal conductivities of Holstein chains at finite temperatures and filling. We validate our approach by comparison with analytical results applicable to single polarons valid in the small polaron limit. Our work provides a systematic study of contributions to the thermal conductivity at finite frequencies and elucidates differences in the spectrum compared to the optical conductivity, covering both the Luttinger-liquid and charge-density-wave regimes. Finally, we demonstrate that our approach is capable of extracting the DC conductivities as well. Beyond this first application, several future extensions seem feasible, such as the inclusion of dispersive phonons, different types of local electron-phonon coupling, and a systematic study of drag effects in this electron-phonon coupled system.
The Holstein model is a benchmark model of systems with electron-phonon interaction. However, its electrical transport properties are not yet fully understood. In this work, we performed numerically exact calculations of the imaginary-time current-current correlation function of the Holstein Hamiltonian for a broad range of model parameters. These calculations were performed using a path-integral-based quantum Monte Carlo method. We compared these results with the results obtained under the assumption of conventional band transport, small polaron hopping, and polaron band transport. From this comparison, we identified the regions in parameter space where each of these transport regimes is valid. In some cases when an imaginary-time comparison of current-current correlation functions could not give conclusive results, we complemented it with real-time comparisons or a comparison with the literature data on numerically exact dc mobilities. Overall, we found that the parameter space is almost completely covered by the three mentioned transport regimes.
We derive analytical expressions for the spectral moments of the dynamical response functions of the Hubbard model using the high-temperature series expansion. We consider generic dimension
d as well as the infinite-
d limit, arbitrary electron density
n, and both finite and infinite repulsion
U. We use moment-reconstruction methods to obtain the one-electron spectral function, the self-energy, and the optical conductivity. They are all smooth functions at high temperature and, at large
U, they are featureless with characteristic widths of the order of the lattice hopping parameter
t. In the infinite-
d limit, we compare the series expansion results with accurate numerical renormalization group and interaction expansion quantum Monte Carlo results. We find excellent agreement down to surprisingly low temperatures, throughout most of the bad-metal regime, which applies for $T\ensuremath{\gtrsim}(1\ensuremath{-}n)D$, the Brinkman-Rice scale. The resistivity increases linearly in
T at high temperature without saturation. This results from the
1/T behavior of the compressibility or kinetic energy, which play the role of the effective carrier number. In contrast, the scattering time (or diffusion constant) saturates at high
T. We find that $\ensuremath{\sigma}(n,T)\ensuremath{\approx}(1\ensuremath{-}n)\ensuremath{\sigma}(n=0,T)$ to a very good approximation for all
n, with $\ensuremath{\sigma}(n=0,T)\ensuremath{\propto}t/T$ at high temperatures. The saturation at small
n occurs due to a compensation between the density dependence of the effective number of carriers and that of the scattering time. The
T dependence of the resistivity displays a kneelike feature which signals a crossover to the intermediate-temperature regime where the diffusion constant (or scattering time) starts increasing with decreasing
T. At high temperatures, the thermopower obeys the Heikes formula, while the Wiedemann-Franz law is violated with the Lorenz number vanishing as
1/T2. The relevance of our calculations to experiments probing high-temperature transport in materials with strong electronic correlations or ultracold atomic gases in an optical lattice is briefly discussed.
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 bipolaron with dispersive phonons at finite temperatures. For the polaron in the weak and intermediate electron-phonon coupling regimes, we analyze the influence of phonon dispersion relations on the spectra. For strong electron-phonon coupling, the known result of an asymmetric Gaussian is reproduced for a flat phonon band. For a finite phonon bandwidth, the center of the Gaussian is either shifted to larger or smaller frequencies, depending on the sign of the phonon hopping. We illustrate that this can be well understood by considering the Born-Oppenheimer surfaces. Similar behavior is seen for the bipolaron for strong coupling. For the bipolaron with weak and intermediate coupling strengths and a flat phonon band, we obtain two very different spectra. The latter also has a temperature-dependent resonance at a frequency below the phonon frequency.
Numerically "exact" methods addressing the dynamics of coupled electron-phonon systems have been intensively developed. Nevertheless, the corresponding results for the electron mobility μdc are scarce, even for the one-dimensional (1d) Holstein model. Building on our recent progress on single-particle properties, here we develop the momentum-space hierarchical equations of motion (HEOM) method to evaluate real-time two-particle correlation functions of the 1d Holstein model at a finite temperature. We compute numerically "exact" dynamics of the current-current correlation function up to real times sufficiently long to capture the electron's diffusive motion and provide reliable results for μdc in a wide range of model parameters. In contrast to the smooth ballistic-to-diffusive crossover in the weak-coupling regime, we observe a temporally limited slow-down of the electron on intermediate time scales already in the intermediate-coupling regime, which translates to a finite-frequency peak in the optical response. Our momentum-space formulation lowers the numerical effort with respect to existing HEOM-method implementations, while we remove the numerical instabilities inherent to the undamped-mode HEOM by devising an appropriate hierarchy closing scheme. Still, our HEOM remains unstable at too low temperatures, for too strong electron-phonon coupling, and for too fast phonons.
We study the dynamical properties of the two-dimensional square lattice Holstein Hamiltonian using numerically exact determinant quantum Monte Carlo simulations. In particular, we report systematic calculations of the model's single-particle spectral function and optical conductivity over a range of phonon energies, electron-phonon coupling strengths, carrier concentrations, and temperatures. In doing so, we map the evolution of the system from a dressed metallic phase to a (bi)polaron liquid/insulator to a charge-density-wave insulator as the carrier concentration is tuned from dilute values to half-filling. We corroborate these results using several equal-time correlation measurements and related proxy quantities reconstructed from time-displaced correlation measurements. This paper is also accompanied by an extensive open data set, covering over 16,640 unique parameter values.