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arXiv:2412.17436 · Physical review. B./Physical review. B

Dynamical quantum typicality: Simple method for investigating transport properties applied to the Holstein model

Petar Mitrić

Published May 19, 2025• 9 citations
arXivHTMLPDF

Abstract

We investigate the transport properties of the Holstein model using the numerically exact quantum typicality (QT) approach. Roughly speaking, QT exploits the fact that even a single, randomly chosen pure state can effectively represent the full statistical ensemble in a high-dimensional Hilbert space. This allows us to compute frequency-dependent mobilities, representative of the thermodynamic limit, that are well converged with respect to all numerical parameters. Our results are compared against other numerically exact methods, and used to analyze the contribution of vertex corrections to frequency-dependent mobility. The promising accuracy and efficiency of the QT approach suggest its applicability to a broader class of Hamiltonians.

DOI
10.1103/physrevb.111.195140

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We investigate the transport properties of the Holstein model using the numerically exact quantum typicality (QT) approach. Roughly speaking, QT exploits the fact that even a single, randomly chosen pure state can effectively represent the full statistical ensemble in a high-dimensional Hilbert space. This allows us to compute frequency-dependent mobilities, representative of the thermodynamic limit, that are well converged with respect to all numerical parameters. Our results are compared against other numerically exact methods, and used to analyze the contribution of vertex corrections to frequency-dependent mobility. The promising accuracy and efficiency of the QT approach suggest its applicability to a broader class of Hamiltonians.
Abstract Loosely speaking, the concept of quantum typicality refers to the fact that a single pure state can imitate the full statistical ensemble. This fact has given rise to a rather simple but remarkably useful numerical approach to simulate the dynamics of quantum many-body systems, called dynamical quantum typicality (DQT). In this paper, we give a brief overview of selected applications of DQT, where particular emphasis is given to questions on transport and thermalization in low-dimensional lattice systems like chains or ladders of interacting spins or fermions. For these systems, we discuss that DQT provides an efficient means to obtain time-dependent equilibrium correlation functions for comparatively large Hilbert-space dimensions and long time scales, allowing the quantitative extraction of transport coefficients within the framework of, e. g., linear response theory (LRT). Furthermore, it is discussed that DQT can also be used to study the far-from-equilibrium dynamics resulting from sudden quench scenarios, where the initial state is a thermal Gibbs state of the pre-quench Hamiltonian. Eventually, we summarize a few combinations of DQT with other approaches such as numerical linked cluster expansions or projection operator techniques. In this way, we demonstrate the versatility of DQT.
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 show that the vast majority of all pure states featuring a common expectation value of some generic observable at a given time will yield very similar expectation values of the same observable at any later time. This is meant to apply to Schrödinger type dynamics in high dimensional Hilbert spaces. As a consequence individual dynamics of expectation values are then typically well described by the ensemble average. Our approach is based on the Hilbert space average method. We support the analytical investigations with numerics obtained by exact diagonalization of the full time-dependent Schrödinger equation for some pertinent, abstract Hamiltonian model. Furthermore, we discuss the implications for the applicability of projection operator methods with respect to initial states, as well as for irreversibility in general.
The optical-conductivity profile carries information on electronic dynamics in interacting quantum many-body systems. Its computation is a formidable task that is usually approached by invoking the single-particle (bubble) approximation and neglecting vertex corrections, the importance of which remains elusive even in model Hamiltonian calculations. Here, we combine analytical arguments with our recent breakthroughs in numerically exact and approximate calculations of finite-temperature real-time correlation functions to thoroughly assess the importance of vertex corrections in the one-dimensional Holstein polaron model. We find, both analytically and numerically, vanishing vertex corrections to optical conductivity in the limits of zero electron-phonon interaction, zero electronic bandwidth, and infinite temperature. Furthermore, our numerical results show that vertex corrections to the electron mobility also vanish in many parameter regimes between these limits. In some of these cases, the vertex corrections still introduce important qualitative changes to the optical-conductivity profile in comparison to the bubble approximation even though the self-energy remains approximately local. We trace these changes back to the bubble approximation not fully capturing a time-limited slowdown of the electron on intermediate timescales between ballistic and diffusive transport. We find that the vertex corrections are overall most pronounced for intermediate electron-phonon interaction and may increase or decrease the bubble-approximation mobility depending on the values of the model parameters.
We calculate the frequency-dependent mobility of the Holstein polaron in one dimension near the adiabatic limit using the method based on dynamical quantum typicality, as well as the quantum-classical method. The agreement between fully quantum and quantum-classical solutions is very good. The most prominent feature is the appearance of a zero-frequency peak in the mobility, in addition to the displaced peak associated to the precursors of Anderson localization. The zero-frequency peak cannot be obtained within the phenomenological transient localization approach, which is often used in a semiquantitative description of charge transport in quasi-one-dimensional organic semiconductors.
We demonstrate that the concept of quantum typicality allows for significant progress in the study of real-time spin dynamics and transport in quantum magnets. To this end, we present a numerical analysis of the spin-current autocorrelation function of the antiferromagnetic and anisotropic spin-1/2 Heisenberg chain as inferred from propagating only a single pure state, randomly chosen as a "typical" representative of the statistical ensemble. Comparing with existing time-dependent density-matrix renormalization group data, we show that typicality is fulfilled extremely well, consistent with an error of our approach, which is perfectly under control and vanishes in the thermodynamic limit. In the long-time limit, our results provide for a new benchmark for the enigmatic spin Drude weight, which we obtain from chains as long as L=33 sites, i.e., from Hilbert spaces of dimensions almost O(104) larger than in existing exact-diagonalization studies.