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arXiv:1208.4652 · Physical Review Letters

Regression Relation for Pure Quantum States and Its Implications for Efficient Computing

Tarek A. Elsayed, Boris V. Fine

Published Feb 15, 2013• 96 citations
arXivHTMLPDF

Abstract

We obtain a modified version of the Onsager regression relation for the expectation values of quantum-mechanical operators in pure quantum states of isolated many-body quantum systems. We use the insights gained from this relation to show that high-temperature time correlation functions in many-body quantum systems can be controllably computed without complete diagonalization of the Hamiltonians, using instead the direct integration of the Schrödinger equation for randomly sampled pure states. This method is also applicable to quantum quenches and other situations describable by time-dependent many-body Hamiltonians. The method implies exponential reduction of the computer memory requirement in comparison with the complete diagonalization. We illustrate the method by numerically computing infinite-temperature correlation functions for translationally invariant Heisenberg chains of up to 29 spins 1/2. Thereby, we also test the spin diffusion hypothesis and find it in a satisfactory agreement with the numerical results. Both the derivation of the modified regression relation and the justification of the computational method are based on the notion of quantum typicality.

DOI
10.1103/physrevlett.110.070404

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We obtain a modified version of the Onsager regression relation for the expectation values of quantum-mechanical operators in pure quantum states of isolated many-body quantum systems. We use the insights gained from this relation to show that high-temperature time correlation functions in many-body quantum systems can be controllably computed without complete diagonalization of the Hamiltonians, using instead the direct integration of the Schrödinger equation for randomly sampled pure states. This method is also applicable to quantum quenches and other situations describable by time-dependent many-body Hamiltonians. The method implies exponential reduction of the computer memory requirement in comparison with the complete diagonalization. We illustrate the method by numerically computing infinite-temperature correlation functions for translationally invariant Heisenberg chains of up to 29 spins 1/2. Thereby, we also test the spin diffusion hypothesis and find it in a satisfactory agreement with the numerical results. Both the derivation of the modified regression relation and the justification of the computational method are based on the notion of quantum typicality.
We study static and dynamical expectation values for a class of pure states. This class mimics non-equilibrium density matrices via the concept of quantum typicality and allows for a controlled preparation of expectation values close to or far away from their equilibrium values at arbitrary temperatures. While these pure states do not require specific types of observables, we investigate so-called binary operators such as local fermionic occupation numbers or local energy densities in the isotropic Heisenberg spin-1/2 chain. For these two examples, we use numerical forward-propagation methods in real and imaginary time to demonstrate the accuracy of the pure-state approach within and outside the linear-response regime. At high temperatures, our numerical results show that the dynamics in all regimes is generated by a single correlation function. These numerical results are in excellent agreement with our analytical predictions for binary operators.
Some 93 years ago, Onsager postulated his so-called regression hypothesis, which relates the time-dependent relaxation of a close-to-equilibrium system to its temporal correlations at thermal equilibrium. As far as quantum systems are concerned, it is long-known that this hypothesis cannot be quantitatively correct. Here, the authors analytically derive a suitably adjusted version of Onsager's original formula, provide a wide variety of numerical illustrations, and compare it with some pertinent previous works.
Understanding how microscopic few-body interactions give rise to thermal behavior in isolated quantum many-body systems remains a central challenge in nonequilibrium statistical mechanics. While individual energy eigenstates are expected to reproduce thermal equilibrium values, analytic access to highly entangled thermal eigenstates of nonintegrable Hamiltonians remains scarce. In this Letter, we construct exact infinite-temperature eigenstates of generically nonintegrable two-body Hamiltonians using stabilizer states. These states can fully reproduce thermal expectation values for all spatially local observables, extending previously known Bell-pair-based constructions to a broader class. At the same time, we prove a sharp no-go theorem: stabilizer eigenstates of two-body Hamiltonians cannot satisfy microscopic thermal equilibrium for all four-body observables. This bound is tight, as we explicitly construct a translationally invariant Hamiltonian whose stabilizer eigenstate is thermal for all two-body and three-body observables as well as all spatially local observables. Our results suggest that reproducing higher-order thermal correlations requires nonstabilizer degrees of freedom, providing analytic insight into the interplay between interaction locality, microscopic thermal equilibrium, and quantum computational complexity.
We propose a method to calculate finite-temperature properties of a quantum many-body system for a microcanonical ensemble by introducing a pure quantum state named here an energy-filtered random-phase state, which is also a potentially promising application of near-term quantum computers. In our formalism, a microcanonical ensemble is specified by two parameters, i.e., the energy of the system and its associated energy window. Accordingly, the density of states is expressed as a sum of Gaussians centered at the target energy with its spread corresponding to the width of the energy window. We then show that the thermodynamic quantities such as entropy and temperature are calculated by evaluating the trace of the time-evolution operator and the trace of the time-evolution operator multiplied by the Hamiltonian of the system. We also describe how these traces can be evaluated using random diagonal-unitary circuits appropriate to quantum computation. The pure quantum state representing our microcanonical ensemble is related to a state of the form introduced by Wall and Neuhauser for the filter diagonalization method [M. R. Wall and D. Neuhauser, J. Chem. Phys. 102, 8011 (1995)], and therefore we refer to it as an energy-filtered random-phase state. The energy-filtered random-phase state is essentially a Fourier transform of a time-evolved state whose initial state is prepared as a random-phase state, and the cut-off time in the time-integral for the Fourier transform sets the inverse of the width of the energy window. The proposed method is demonstrated numerically by calculating thermodynamic quantities for the one-dimensional spin-1/2 Heisenberg model on small clusters up to 28 qubits, showing that the method is most efficient for the target energy around which the dense distribution of energy eigenstates is found.
We extend the formalism of pure state thermodynamics to matrix product states. In pure state thermodynamics finite-temperature properties of quantum systems are derived without the need of statistical mechanic ensembles, but instead using typical properties of random pure states. We show that this formalism can be useful from a computational point of view when combined with tensor network algorithms. In particular, a recently introduced Monte Carlo algorithm is considered which samples matrix product states at random for the estimation of finite-temperature observables. Here we analytically justify the effectiveness of this algorithm, and we prove that sampling one single state is in principle sufficient to obtain a very good estimation of finite-temperature expectation values. These results provide a substantial computational improvement with respect to similar algorithms for one-dimensional quantum systems based on uniformly distributed pure states. The analytical calculations are numerically supported, simulating finite-temperature interacting spin systems of size up to 100 qubits.
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.