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arXiv:2411.17021 · Proceedings of the National Academy of Sciences

Nonequilibrium relaxation exponentially delays the onset of quantum diffusion

Srijan Bhattacharyya, Thomas Sayer, Andrés Montoya−Castillo

Published May 9, 2025• 5 citations
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Abstract

Predicting the exact many-body quantum dynamics of polarons in materials with strong carrier-phonon interactions presents a fundamental challenge, often necessitating one to adopt approximations that sacrifice the ability to predict the transition from nonequilibrium relaxation to thermodynamic equilibrium. Here, we exploit a recent breakthrough that generalizes the concept of memory beyond its conventional temporal meaning to also encompass space. Specifically, we leverage our finding that the dynamics of observables in systems with local couplings satisfy Green's functions with kernels that are local in time and space. This enables us to employ the dynamics of small lattices over short times to predict the dynamics of thermodynamically large lattices over arbitrarily long timescales while circumventing the deleterious impacts of finite-size effects. We thus interrogate the exact nonequilibrium formation and migration of polarons in one- (1D) and two-dimensional (2D) systems, revealing that their motion approaches diffusive transport only asymptotically in time and system size. We also compare transport in 1D and 2D systems to investigate the effect of dimension in polaron migration physics, illustrating how energy variations can cause localization-a phenomenon observable via current microscopy experiments.

DOI
10.1073/pnas.2424582122

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Predicting the exact many-body quantum dynamics of polarons in materials with strong carrier-phonon interactions presents a fundamental challenge, often necessitating one to adopt approximations that sacrifice the ability to predict the transition from nonequilibrium relaxation to thermodynamic equilibrium. Here, we exploit a recent breakthrough that generalizes the concept of memory beyond its conventional temporal meaning to also encompass space. Specifically, we leverage our finding that the dynamics of observables in systems with local couplings satisfy Green's functions with kernels that are local in time and space. This enables us to employ the dynamics of small lattices over short times to predict the dynamics of thermodynamically large lattices over arbitrarily long timescales while circumventing the deleterious impacts of finite-size effects. We thus interrogate the exact nonequilibrium formation and migration of polarons in one- (1D) and two-dimensional (2D) systems, revealing that their motion approaches diffusive transport only asymptotically in time and system size. We also compare transport in 1D and 2D systems to investigate the effect of dimension in polaron migration physics, illustrating how energy variations can cause localization-a phenomenon observable via current microscopy experiments.
The exact quantum dynamics of lattice models can be computationally intensive, especially when aiming for large system sizes and extended simulation times necessary to converge transport coefficients. By leveraging finite memory times to access long-time dynamics using only short-time data, generalized master equations can offer a route to simulating the dynamics of lattice problems efficiently. However, such simulations are limited to small lattices whose dynamics exhibit finite-size artifacts that contaminate transport coefficient predictions. To address this problem, we introduce a novel approach that exploits finite memory in both time and space to efficiently predict the many-body dynamics of dissipative lattice problems involving short-range interactions. This advance enables one to leverage the short-time dynamics of small lattices to nonperturbatively and exactly simulate arbitrarily large systems over long times. We demonstrate the strengths of this method by focusing on nonequilibrium polaron relaxation and transport in the dispersive Holstein model, successfully simulating lattice dynamics in one and two dimensions free from finite-size effects, thereby reducing the computational expense of such simulations by multiple orders of magnitude. Our method is broadly applicable and provides an accurate and efficient means to investigate nonequilibrium relaxation with microscopic resolution over mesoscopic length and time scales that are relevant to experiments.
We study the real-time dynamics of a two-dimensional Anderson-Hubbard model using nonequilibrium self-consistent perturbation theory within the second-Born approximation. When compared with exact diagonalization performed on small clusters, we demonstrate that for strong disorder this technique approaches the exact result on all available timescales, while for intermediate disorder, in the vicinity of the many-body localization transition, it produces quantitatively accurate results up to nontrivial times. Our method allows for the treatment of system sizes inaccessible by any numerically exact method and for the complete elimination of finite-size effects for the times considered. We show that for a sufficiently strong disorder the system becomes nonergodic, while for intermediate disorder strengths and for all accessible timescales transport in the system is strictly subdiffusive. We argue that these results are incompatible with a simple percolation picture, but are consistent with the heuristic random resistor network model where subdiffusion may be observed for long times until a crossover to diffusion occurs. The prediction of slow finite-time dynamics in a two-dimensional interacting and disordered system can be directly verified in future cold-atoms experiments.
We investigate memory effects and quantum transport in two-dimensional lattice systems within the framework of non-equilibrium Green's functions and Schwinger-Keldysh non-equilibrium quantum field theory. Starting from a 2D tight-binding Hamiltonian, we employ the Dyson expansion on the Keldysh contour and the second-order Born and self-consistent Born Approximation to derive the electronic self-energies associated with elastic and inelastic scattering mechanisms.Static disorder produces a local self-energy and a rapidly decaying memory kernel, characteristic of Markovian dynamics, whereas electron-phonon coupling generates temporally nonlocal self-energies and genuine Non-Markovian behavior. We demonstrate that these distinct memory signatures are directly reflected in the spectral function, which we propose as a diagnostic probe of non-equilibrium memory effects. Further we explore 1PI and 2PI effective actions to see their memory perspectives studying their coarse-graining behavior. Building on this theoretical framework, we further apply the conventional NEGF formalism to two paradigmatic two-dimensional models-the Hofstadter and an RKKY-coupled system to explore how different microscopic Hamiltonians influence Markovian and Non-Markovian nature. Our results provide a unified connection between scattering mechanisms, memory effects, and quantum transport in low-dimensional systems.
In the study of quantum transport, much has been known about dynamics near thermal equilibrium. However, quantum transport far away from equilibrium is much less well understood---the linear response approximation does not hold for physics far out of equilibrium in general. In this work, motivated by recent cold atom experiments on probing quantum many-body dynamics of a one-dimensional XXZ spin chain, where a transition from ballistic to diffusive dynamics has been established by increasing the interaction strengths, we study the strong interaction limit of the one-dimensional spinless fermion model, which is dual to the XXZ spin chain. We develop a highly efficient computation algorithm for simulating the nonequilibrium dynamics of this system exactly, and examine the nonequilibrium dynamics starting from a density modulation quantum state. We find ballistic transport in this strongly correlated setting and show that a plane-wave description emerges at long-time evolution. We also observe a sharp distinction between transport velocities in short and long times as induced by interaction effects and provide a quantitative interpretation for the long-time transport velocity. We expect our results to shed light on the understanding of the dynamics of the XXZ spin chain in the strong interaction regime.
The dynamics of charge carriers in lattices of quantum spins is a long standing and fundamental problem. Recently, a new generation of quantum simulation experiments based on atoms in optical lattices has emerged that gives unprecedented insights into the detailed spatial and temporal dynamics of this problem, which compliments earlier results from condensed matter experiments. Focusing on observables accessible in these new experiments, we explore here the equilibrium as well as nonequilibrium dynamics of a mobile hole in two coupled antiferromagnetic spin lattices. Using a self-consistent Born approximation, we calculate the spectral properties of the hole in the bilayer and extract the energy bands of the quasiparticles, corresponding to magnetic polarons that are either symmetric or antisymmetric under layer exchange. These two kinds of polarons are degenerate at certain momenta due to the antiferromagnetic symmetry, and we, furthermore, examine how the momentum of the ground-state polaron depends on the interlayer coupling strength. The long time dynamics of a hole initially created in one layer is shown to be characterized by oscillations between the two layers with a frequency given by the energy difference between the symmetric and the antisymmetric polaron. We finally demonstrate that the expansion velocity of a hole initially created at a given lattice site is governed by the ballistic motion of polarons for long times, and that it increases as a quantum phase transition to a disordered state is approached. While our linear spin wave theory does not include interlayer dimer correlations important close to the phase transition, this speedup is a physically robust prediction as it reflects the decreasing energy cost of hopping when the magnetic order decreases.
We investigate the quantum dynamics in a disordered electronic lattice by the time-dependent density matrix renormalization group algorithm. The on-site energy in the lattice follows the Fibonacci sequence and the electron off-diagonally couples to a sub-Ohmic phonon bath. It is found that the slope of the inverse participation ratio versus the coupling strength undergoes a sudden change that indicates a transition from static to dynamic localization, and that the generated polarons coherently diffuse via hopping-like processes, evidenced by the saturated entanglement entropy, providing a novel scenario for a transportation mechanism in strongly disordered systems. Moreover, the mean-square displacement is revealed to be insensitive to the coupling strength, implying the quantum diffusion behavior survives the energy disorder that prevails in real organic materials.