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Physical review. B./Physical review. B

Reconstructing thermal quantum quench dynamics from pure states

Jason Saroni, Henry Lamm, Peter P. Orth, Thomas Iadecola

Published Oct 6, 2023• 6 citations
Publisher

Abstract

Simulating the nonequilibrium dynamics of thermal states is a fundamental problem across scales from high-energy to condensed-matter physics. Quantum computers may provide a way to solve this problem efficiently. Preparing a thermal state on a quantum computer is challenging, but there exist methods to circumvent this by computing a weighted sum of time-dependent matrix elements in a convenient basis. While the number of basis states can be large, in this paper we show that it can be reduced by simulating only the largest density matrix elements by weight, capturing the density matrix to a specified precision. Leveraging Hamiltonian symmetries enables further reductions. This approach paves the way to more accurate thermal-state dynamics simulations on near-term quantum hardware.

DOI
10.1103/physrevb.108.134301

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Simulating the nonequilibrium dynamics of thermal states is a fundamental problem across scales from high-energy to condensed-matter physics. Quantum computers may provide a way to solve this problem efficiently. Preparing a thermal state on a quantum computer is challenging, but there exist methods to circumvent this by computing a weighted sum of time-dependent matrix elements in a convenient basis. While the number of basis states can be large, in this paper we show that it can be reduced by simulating only the largest density matrix elements by weight, capturing the density matrix to a specified precision. Leveraging Hamiltonian symmetries enables further reductions. This approach paves the way to more accurate thermal-state dynamics simulations on near-term quantum hardware.
Simulating the nonequilibrium dynamics of thermal states is a fundamental problem across scales from high energy to condensed matter physics. Quantum computers may provide a way to solve this problem efficiently. Preparing a thermal state on a quantum computer is challenging, but there exist methods to circumvent this by computing a weighted sum of time-dependent matrix elements in a convenient basis. While the number of basis states can be large, in this work we show that it can be reduced by simulating only the largest density matrix elements by weight, capturing the density matrix to a specified precision. Leveraging Hamiltonian symmetries enables further reductions. This approach paves the way to more accurate thermal-state dynamics simulations on near-term quantum hardware.
Preparing the thermal density matrix ρ β ∝ e − β H corresponding to a given Hamiltonian H is a task of central interest across quantum many-body physics, and is particularly salient when attempting to study it with quantum computers. Although solved in principle by recent constructions of efficiently simulable Lindblad master equations—that provably have ρ β as a steady state [C.-F. Chen , ]—the implementation of these “exact Gibbs samplers” requires large-scale quantum computing resources and is hence challenging in practice on current or even near-term quantum devices. Here, we propose a scheme for approximately simulating an exact Gibbs sampler up to a rigorously bounded error that only requires the (repeated) implementation of three readily available ingredients: (a) analog simulation of H ; (b) strictly local but time-dependent couplings to ancilla qubits; and (c) reset of the ancillas. We give rigorous guarantees on the difference between the fixed point reached by our protocol and the exact thermal state, which only depend on parameters of the protocol and its . The procedure is efficiently implementable on near-term devices if H is local and the mixing time scales mildly with both system size and protocol parameters. While guaranteeing the latter for Hamiltonians of interest remains an important problem for future work, here we lay the groundwork for developing fully efficient thermal state preparation protocols on quantum simulators.
Simulating properties of quantum materials is one of the most promising applications of quantum computation, both near- and long-term. While real-time dynamics can be straightforwardly implemented, the finite temperature ensemble involves non-unitary operators that render an implementation on a near-term quantum computer extremely challenging. Recently, Lu, Bañuls and Cirac \cite{Lu2021} suggested a "time-series quantum Monte Carlo method" which circumvents this problem by extracting finite temperature properties from real-time simulations via Wick's rotation and Monte Carlo sampling of easily preparable states. In this paper, we address the challenges associated with the practical applications of this method, using the two-dimensional transverse field Ising model as a testbed. We demonstrate that estimating Boltzmann weights via Wick's rotation is very sensitive to time-domain truncation and statistical shot noise. To alleviate this problem, we introduce a technique that imposes constraints on the density of states, most notably its non-negativity, and show that this way, we can reliably extract Boltzmann weights from noisy time series. In addition, we show how to reduce the statistical errors of Monte Carlo sampling via a reweighted version of the Wolff cluster algorithm. Our work enables the implementation of the time-series algorithm on present-day quantum computers to study finite temperature properties of many-body quantum systems.
The computation of dynamical response functions is central to many problems in condensed matter physics. Owing to the rapid growth of quantum correlations following a quench, classical methods face significant challenges even if an efficient description of the equilibrium state is available. Quantum computing offers a promising alternative. However, existing approaches often assume access to the equilibrium state, which may be difficult to prepare in practice. In this work, we present a method that circumvents this by using energy filter techniques, enabling the computation of response functions and other dynamical properties in both microcanonical and canonical ensembles. Our approach only requires the preparation of states that have significant weight at the desired energy. The dynamical response functions are then reconstructed from measurements after quenches of varying duration by classical postprocessing. We illustrate the algorithm numerically by applying it to compute the dynamical conductivity of a free-fermion model, which unveils the energy-dependent localization properties of the model.
The problem of simulating the thermal behavior of quantum systems remains a central open challenge in quantum computing. Unlike well-established quantum algorithms for unitary dynamics, algorithms for preparing thermal states—crucial for probing equilibrium behavior—became available only recently with breakthrough algorithms based on the simulation of well-designed dissipative processes, a quantum-analog to Markov chain Monte Carlo algorithms. We show a way to implement these algorithms avoiding expensive block encoding and relying only on dense local circuits, akin to Hamiltonian simulation. Specifically, our method leverages spatial truncation and Trotterization of exact quasilocal dissipative processes. We rigorously prove that the approximations we use have little effect on rapid mixing at high temperatures and allow convergence to the thermal state with small bounded error. Moreover, we accompany our analytical results with numerical simulations that show that this method, unlike previously thought, is within the reach of current generation of quantum hardware. These results provide the first provably efficient quantum thermalization protocol implementable on near-term quantum devices, offering a concrete path toward practical simulation of equilibrium quantum phenomena.
Thermal properties of nanomaterials are crucial to not only improving our fundamental understanding of condensed matter systems, but also to developing novel materials for applications spanning research and industry. Since quantum effects arise at the nano-scale, these systems are difficult to simulate on classical computers. Quantum computers can efficiently simulate quantum many-body systems, yet current quantum algorithms for calculating thermal properties of these systems incur significant computational costs in that they either prepare the full thermal state on the quantum computer, or they must sample a number of pure states from a distribution that grows with system size. Canonical thermal pure quantum (TPQ) states provide a promising path to estimating thermal properties of quantum materials as they neither require preparation of the full thermal state nor require a growing number of samples with system size. Here, we present an algorithm for preparing canonical TPQ states on quantum computers. We compare three different circuit implementations for the algorithm and demonstrate their capabilities in estimating thermal properties of quantum materials. Due to its increasing accuracy with system size and flexibility in implementation, we anticipate that this method will enable finite temperature explorations of relevant quantum materials on near-term quantum computers.