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arXiv:2103.09846

Computing Free Energies with Fluctuation Relations on Quantum Computers

Lindsay Bassman Oftelie, Katherine Klymko, Liu, Diyi, Norm M. Tubman, de Jong, Wibe A.

Published Mar 17, 2021• 3 citations
arXivHTMLPDF

Abstract

Fluctuation relations allow for the computation of equilibrium properties, like free energy, from an ensemble of non-equilibrium dynamics simulations. Computing them for quantum systems, however, can be difficult, as performing dynamic simulations of such systems is exponentially hard on classical computers. Quantum computers can alleviate this hurdle, as they can efficiently simulate quantum systems. Here, we present an algorithm utilizing a fluctuation relation known as the Jarzynski equality to approximate free energy differences of quantum systems on a quantum computer. We discuss under which conditions our approximation becomes exact, and under which conditions it serves as a strict upper bound. Furthermore, we successfully demonstrate a proof-of-concept of our algorithm using the transverse field Ising model on a real quantum processor. The free energy is a central thermodynamic property that allows one to compute virtually any equilibrium property of a physical system. Thus, as quantum hardware continues to improve, our algorithm may serve as a valuable tool in a wide range of applications including the construction of phase diagrams, prediction of transport properties and reaction constants, and computer-aided drug design in the future.

DOI
10.48550/arxiv.2103.09846

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Fluctuation relations allow for the computation of equilibrium properties, like free energy, from an ensemble of non-equilibrium dynamics simulations. Computing them for quantum systems, however, can be difficult, as performing dynamic simulations of such systems is exponentially hard on classical computers. Quantum computers can alleviate this hurdle, as they can efficiently simulate quantum systems. Here, we present an algorithm utilizing a fluctuation relation known as the Jarzynski equality to approximate free energy differences of quantum systems on a quantum computer. We discuss under which conditions our approximation becomes exact, and under which conditions it serves as a strict upper bound. Furthermore, we successfully demonstrate a proof-of-concept of our algorithm using the transverse field Ising model on a real quantum processor. The free energy is a central thermodynamic property that allows one to compute virtually any equilibrium property of a physical system. Thus, as quantum hardware continues to improve, our algorithm may serve as a valuable tool in a wide range of applications including the construction of phase diagrams, prediction of transport properties and reaction constants, and computer-aided drug design in the future.
As a central thermodynamic property, free energy enables the calculation of virtually any equilibrium property of a physical system, allowing for the construction of phase diagrams and predictions about transport, chemical reactions, and biological processes. Thus, methods for efficiently computing free energies, which in general is a difficult problem, are of great interest to broad areas of physics and the natural sciences. The majority of techniques for computing free energies target classical systems, leaving the computation of free energies in quantum systems less explored. Recently developed fluctuation relations enable the computation of free energy differences in quantum systems from an ensemble of dynamic simulations. While performing such simulations is exponentially hard on classical computers, quantum computers can efficiently simulate the dynamics of quantum systems. Here, we present an algorithm utilizing a fluctuation relation known as the Jarzynski equality to approximate free energy differences of quantum systems on a quantum computer. We discuss under which conditions our approximation becomes exact, and under which conditions it serves as a strict upper bound. Furthermore, we successfully demonstrate a proof of concept of our algorithm using the transverse field Ising model on a real quantum processor. As quantum hardware continues to improve, we anticipate that our algorithm will enable computation of free energy differences for a wide range of quantum systems useful across the natural sciences.
The non-equilibrium dynamics of quantum many-body systems is one of the most fascinating problems in physics. Open fundamental and practical questions range from how they relax to equilibrium, to how to extract useful work from them. Here, we derive a set of exact results that relate out-of-equilibrium fluctuations in the energy and other observables of a quantum system to its equilibrium properties for a very general family of initial conditions. These quantum fluctuation relations generalise the Jarzynski and Crooks relations to quantum systems with conserved quantities, and can be applied to protocols driving the system between integrable and chaotic regimes, or coupling it to different reservoirs. We illustrate our results with simulations of an integrable model subject to quenches realisable with current technology. Our findings will help guiding research on the interplay of quantum and thermal fluctuations in quantum simulation, and their exploitation in the design of new quantum devices.
The quantum Jarzynski equality and the Crooks relation are fundamental laws connecting equilibrium processes with nonequilibrium fluctuations.They are promising tools to benchmark quantum devices and measure free energy differences.While they are well established theoretically and also experimental realizations for few-body systems already exist, their experimental validity in the quantum many-body regime has not been observed so far.Here, we present results for nonequilibrium protocols in systems with up to 16 interacting degrees of freedom obtained on trapped ion and superconducting qubit quantum computers, which test the quantum Jarzynski equality and the Crooks relation in the many-body regime.To achieve this, we overcome present-day limitations in the preparation of thermal ensembles and in the measurement of work distributions on noisy intermediate-scale quantum devices.We discuss the accuracy to which the Jarzynski equality holds on different quantum computing platforms subject to platformspecific errors.The analysis reveals the validity of Jarzynski's equality in a regime with energy dissipation, compensated for by a fast unitary drive.This provides new insights for analyzing errors in many-body quantum simulators.
We combine the formalisms of diagonal entropy and Jarzynski Equality to study the thermodynamic properties of closed quantum systems. Applying this approach to a quantum harmonic oscillator, the diagonal entropy offers a notion of temperature for closed systems away from equilibrium, and allows computing free-energy profiles. We also apply this approach to a hard-core boson lattice model, and discuss measures how to estimate temperature, entropy and measure work distribution functions. This technique offers a path to investigate the non-equilibrium quantum dynamics by means of performing work in a series of quenches.
The Jarzynski equality, which relates equilibrium free-energy difference to an average of non-equilibrium work, plays a central role in modern non-equilibrium statistical thermodynamics. In this paper, we study a weaker consequence of this relation, known as Jarzynski's inequality, which can be formally obtained from the Jarzynski equality via Jensen's inequality. We identify and analyze several extensions of Jarzynski's inequality that go beyond its direct derivation from the Jarzynski equality. In particular, we consider chemical systems both in the linear-response regime and away from linear thermodynamics. Furthermore, by employing functional-integral techniques, we extend Jarzynski's inequality to many-body statistical systems described by quantum field theory. Salient issues, such as connections of the Jarzynski inequality with the maximum work theorem and the Landau--Lifshitz theory of fluctuations, are also discussed.
Characterizing quantum phases-of-matter at finite-temperature is essential for understanding complex materials and large-scale thermodynamic phenomena. Here, we develop algorithmic protocols for simulating quantum thermodynamics on quantum hardware through quantum kernel function expansion (QKFE), producing the free energy as an analytic function of temperature with uniform convergence. These protocols are demonstrated by simulating transverse field Ising and XY models with superconducting qubits. In both analogue and digital implementations of the QKFE algorithms, we exhibit quantitative agreement of our quantum simulation experiments with the exact results. Our approach provides a general framework for computing thermodynamic potentials on programmable quantum devices, granting access to key thermodynamic properties such as entropy, heat capacity and criticality, with far-reaching implications for material design and drug development.