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arXiv · 2103.09846

Computing Free Energies with Fluctuation Relations on Quantum Computers

Lindsay Bassman·Katherine Klymko·Diyi Liu·Norman M. Tubman·Wibe A. de Jong
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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.

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Lindsay Bassman, Katherine Klymko, Diyi Liu, Norman M. Tubman, Wibe A. de Jong. 2021-03-17. Computing Free Energies with Fluctuation Relations on Quantum Computers. https://arxiv.org/abs/2103.09846

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