We study static and dynamic properties of an electron coupled to dispersive quantum optical phonons in the framework of the Holstein model defined on a one-dimensional lattice. Calculations are performed using the Lanczos algorithm based on a highly efficient construction of the variational Hilbert space. Even small phonon dispersion has a profound effect on the low-energy optical response. While the upward phonon dispersion broadens the optical spectra due to single-phonon excitations, the downward dispersion has the opposite effect. With increasing dispersion, a multiphonon excitation (MPE) state becomes the lowest excited state of the system at zero momentum and determines the low-frequency response of the optical conductivity where the threshold for optical absorption moves below the single-phonon frequency. Multiphonon states form a well-defined bandlike feature just above the polaron band as clearly seen in the electron spectral function. Low-energy MPEs should be observable in systems with strong optical phonon dispersion in optical as well as angle-resolved photoemission experiments.
Using an efficient variational exact diagonalization method, we computed the electron removal spectral function within the framework of the Holstein-Hubbard model containing two electrons with opposite spins coupled to dispersive quantum optical phonons. We focus on how the interplay between the electron-phonon coupling and on-site Coulomb repulsion shapes the spectral function, a quantity directly relevant to angle-resolved photoemission spectroscopy (ARPES). Tuning the strengths of the electron-phonon coupling and the Hubbard interaction allows us to examine the evolution of the spectral properties of the system as it crosses over from a bound bipolaron to separate polarons. We find that phonon dispersion plays an important role: It substantially redistributes the spectral weight across the low- and the high-energy features and controls the emergence and the structure of distinct multiphonon continua. In regimes of strong electron-phonon coupling and low Coulomb repulsion, the spectral function exhibits a broad distribution reflecting bound bipolaronic states. Increasing the Coulomb repulsion weakens bipolaron binding, shifts the primary quasiparticle peak closer to polaronic behavior and confines the spectral weight near the Brillouin-zone center. Our results provide a framework for interpreting ARPES measurements in systems where phonon–mediated attraction competes with direct Coulomb repulsion.
We compute the Holstein polaron spectral function on a one-dimensional ring using the finite-temperature
T Lanczos method. With increasing
T additional features in the spectral function emerge even at temperatures below the phonon frequency. We observe a substantial spread of the spectral weight towards lower frequencies and the broadening of the quasiparticle (QP) peak. In the weak-coupling regime the QP peak merges with the continuum in the high-
T limit. In the strong-coupling regime the main features of the low-
T spectral function remain detectable up to the highest
T used in our calculations. The effective polaron mass shows a nonmonotonic behavior as a function of
T at small phonon frequency but increases with
T at larger frequencies. The self-energy remains
k independent even at elevated
T in the frequency range corresponding to the polaron band, while at higher frequencies it develops a distinguishable
k dependence. Analytical expressions for the first few frequency moments are derived, and they agree well with those extracted from numerical calculations in a wide-
T regime.
In this work, using two distinct semiclassical approaches-namely, the mean-field Ehrenfest method and the mapping approach to surface hopping-we investigate the spectral function of a single charge interacting with phonons on a lattice. This quantity is relevant for the description of angle-resolved photoemission experiments. Focusing on the one-dimensional Holstein model, we compare the performance of these approaches across a range of coupling strengths and lattice sizes, exposing the relative strengths and weaknesses of each. We demonstrate that these approaches can be efficiently applied with reasonable accuracy to ab initio polaron models. Our work provides a route to the calculation of spectral properties in realistic electron-phonon-coupled systems in a computationally inexpensive manner with encouraging accuracy.
We compute the finite-temperature single-particle spectral function of a one-dimensional Luttinger liquid coupled to an optical phonon band. The calculation is performed exactly for the case in which electron-phonon coupling is purely forward scattering. We extend the results to include backward scattering with a renormalization group treatment. The dispersion contains a change in velocity at the phonon energy, qualitatively similar to the case of electron-phonon coupling in a Fermi liquid. If the backward scattering part of the the electron-phonon interaction is not too strong compared to the forward scattering part, coupling to phonons also produces a pronounced peak in the spectral function at low energies. The calculated spectral function is remarkably similar to the angle-resolved photoemission spectra of the high-temperature superconductors, including the apparent presence of ``nodal quasiparticles,'' the presence of a ``kink'' in the dispersion, and the non-Fermi-liquid frequency and temperature dependencies. Although a microscopic justification has not been established for treating the electronic dynamics of the cuprates as quasi-one-dimensional, at the very least we take the quality of the comparison as evidence of the non-Fermi-liquid character of the measured spectra.
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.