Abstract The partition function is an essential quantity in statistical mechanics, and its accurate computation is a key component of any statistical analysis of quantum systems and phenomena. However, for interacting many-body quantum systems, its calculation generally involves summing over an exponential number of terms and can thus quickly grow to be intractable. Accurately and efficiently estimating the partition function of its corresponding system Hamiltonian then becomes the key in solving quantum many-body problems. In this paper we develop a hybrid quantum–classical algorithm to estimate the partition function, utilising a novel quantum Clifford sampling technique. Note that previous works on the estimation of partition functions require O ( 1 / ϵ Δ ) -depth quantum circuits (Srinivasan et al 2021 IEEE Int. Conf. on Quantum Computing and Engineering (QCE) pp 112–22; Montanaro 2015 Proc. R. Soc. A 471 20150301), where Δ is the minimum spectral gap of stochastic matrices and ϵ is the multiplicative error. Our algorithm requires only a shallow O ( 1 ) -depth quantum circuit, repeated O ( n / ϵ 2 ) times, to provide a comparable ϵ approximation. Shallow-depth quantum circuits are considered vitally important for currently available noisy intermediate-scale quantum devices.
Abstract The partition function is an essential quantity in statistical mechanics, and its accurate computation is a key component of any statistical analysis of quantum systems and phenomena. However, for interacting many-body quantum systems, its calculation generally involves summing over an exponential number of terms and can thus quickly grow to be intractable. Accurately and efficiently estimating the partition function of its corresponding system Hamiltonian then becomes the key in solving quantum many-body problems. In this paper we develop a hybrid quantum–classical algorithm to estimate the partition function, utilising a novel quantum Clifford sampling technique. Note that previous works on the estimation of partition functions require O ( 1 / ϵ Δ ) -depth quantum circuits (Srinivasan et al 2021 IEEE Int. Conf. on Quantum Computing and Engineering (QCE) pp 112–22; Montanaro 2015 Proc. R. Soc. A 471 20150301), where Δ is the minimum spectral gap of stochastic matrices and ϵ is the multiplicative error. Our algorithm requires only a shallow O ( 1 ) -depth quantum circuit, repeated O ( n / ϵ 2 ) times, to provide a comparable ϵ approximation. Shallow-depth quantum circuits are considered vitally important for currently available noisy intermediate-scale quantum devices.
We present quantum algorithms for solving two problems regarding stochastic processes. The first algorithm prepares the thermal Gibbs state of a quantum system and runs in time almost linear in p Nβ/Z and polynomial in log(1/epsilon), where N is the Hilbert space dimension, β is the inverse temperature, Z is the partition function, and epsilon is the desired precision of the output state. Our quantum algorithm exponentially improves the complexity dependence on 1/epsilon and polynomially improves the dependence on β of known quantum algorithms for this problem. The second algorithm estimates the hitting time of a Markov chain. For a sparse stochastic matrix P, it runs in time almost linear in 1/(epsilon ∆3/2 ), where epsilon is the absolute precision in the estimation and ∆ is a parameter determined by P, and whose inverse is an upper bound of the hitting time. Our quantum algorithm quadratically improves the complexity dependence on 1/epsilon and 1/∆ of the analog classical algorithm for hitting-time estimation. Both algorithms use tools recently developed in the context of Hamiltonian simulation, spectral gap amplification, and solving linear systems of equations.
We present classical and quantum algorithms for approximating partition functions of classical Hamiltonians at a given temperature. Our work has two main contributions: first, we modify the classical algorithm of Stefankovic, Vempala and Vigoda (J. ACM, 56(3), 2009) to improve its sample complexity; second, we quantize this new algorithm, improving upon the previously fastest quantum algorithm for this problem, due to Harrow and Wei (SODA 2020). The conventional approach to estimating partition functions requires approximating the means of Gibbs distributions at a set of inverse temperatures that form the so-called cooling schedule. The length of the cooling schedule directly affects the complexity of the algorithm. Combining our improved version of the algorithm of Stefankovic, Vempala and Vigoda with the paired-product estimator of Huber (Ann. Appl. Probab., 25(2), 2015), our new quantum algorithm uses a shorter cooling schedule than previously known. This length matches the optimal length conjectured by Stefankovic, Vempala and Vigoda. The quantum algorithm also achieves a quadratic advantage in the number of required quantum samples compared to the number of random samples drawn by the best classical algorithm, and its computational complexity has quadratically better dependence on the spectral gap of the Markov chains used to produce the quantum samples.
This paper discusses a classical simulation to compute the partition function (or free energy) of generic one-dimensional quantum many-body systems. Many numerical methods have previously been developed to approximately solve one-dimensional quantum systems. However, there exists no exact proof that arbitrary one-dimensional quantum Gibbs states can be efficiently solved by a classical computer. Therefore, the aim of this paper is to prove this with the clustering properties for arbitrary finite temperatures β−1. We explicitly show an efficient algorithm that approximates the partition function up to an error ε with a computational cost that scales as n⋅poly(1/ε), where the degree of the polynomial depends on β as eO(β). Extending the analysis to higher dimensions at high temperatures, we obtain a weaker result for the computational cost n\cdot (1/ε)^{\log^{D-1} (1/ε)}, where D is the lattice dimension.
The accurate and efficient simulation of many body systems has been a long-standing challenge for quantum chemists and physicists. At the heart of this challenge lies the correlation between quantum particles, which is crucial in understanding various physical phenomena, but is numerically hard to calculate. Over the decades, there has been remarkable progress in simplifying this problem aided by mathematical and chemical approximations and the availability of powerful computers. However, an exact solution to the problem still remains intractable as it requires exponential re- sources with respect to the system size. Recent advances in the field of quantum computing have shown promise in Feynman’s idea of simulating quantum mechanics on quantum computers. It has been proposed that an ideal fault-tolerant quantum computer can reduce the scaling of these sim- ulations from exponential to polynomial. However, initial quantum algorithms have shown that there is a large gap between the capabilities of current hardware and the resources required for simulating quantum systems of interest. The work of this thesis focuses on reducing this gap by introducing two novel algorithms for quantum xiv chemistry simulations, which are suitable for near-term hardware. First, we intro- duce a hybrid algorithm to decrease the total number of operations required for the quantum simulations. We use a classical computer to generate an effective Hamilto- nian containing O(n2) terms compared to the O(n4) terms of the full Hamiltonian, where n is the number of orbitals. This sparse Hamiltonian can then be used with a high-level method to recover the ground state energies. We demonstrate that this sparsification of the Hamiltonian reduces the number of quantum operations required for the simulation by an order of magnitude, thus making it accessible for the near- term Hardware. Our second algorithm aims to make the calculation of dynamic correlation functions (Green’s functions) more feasible on these quantum machines. This algorithm is designed with the motive of avoiding the use of time-evolution and reduced use of two-qubit gates. We demonstrate that we can reproduce the Green’s function within reasonable error limits using this approach. We have also discussed the use of re-sampling techniques for proper error-propagation of the stochastic data obtained from the quantum machines. The general structure of this thesis is as follows. We begin by motivating this work in Chapter 1. Chapters 2 and 3 provide a general introduction of quantum computing and Green’s function based methods, respectively. In chapter 4, the development of effective Hamiltonian is discussed in detail. Chapter 5 demonstrates the use of these effective Hamiltonians on the quantum machine for time evolution. In chapter 6, we have discussed the algorithm to calculate Green’s functions on a quantum machine. This is followed by conclusions and future directions in Chapters 7 and 8, respectively.
We give classical and quantum algorithms for approximating partition functions of classical Hamiltonians at a given temperature. Specifically, we modify the classical algorithm of Štefankovič, Vempala and Vigoda (J. ACM, 56(3), 2009) to improve its sample complexity; and we quantize this new algorithm, improving upon the previously best quantum algorithm for computing Gibbs partition functions due to Harrow and Wei (SODA 2020).The conventional approach to estimate partition functions requires approximating the mean of Gibbs distributions at nearby inverse temperatures that satisfy certain properties; this set of temperatures is called a cooling schedule. The length of the cooling schedule directly affects the complexity of the algorithm. Combining our improved version of the algorithm of Štefankovič, Vempala and Vigoda with the paired-product estimator of Huber (Ann. Appl. Probab., 25(2), 2015), our new quantum algorithm uses a shorter cooling schedule than previously known. This length matches the optimal length conjectured by Štefankovič, Vempala and Vigoda. The quantum algorithm also achieves a quadratic advantage in the number of required quantum samples compared to the number of random samples drawn by the best classical algorithm, and its computational complexity has quadratically better dependence on the spectral gap of the Markov chains used to produce the quantum samples.
Estimating quantum partition functions is a critical task in a variety of fields. However, the problem is classically intractable in general due to the exponential scaling of the Hamiltonian dimension N in the number of particles. This paper introduces a quantum algorithm for estimating the partition function Zβ of a generic Hamiltonian H up to multiplicative error based on a quantum coin toss. The coin is defined by the probability of applying the quantum imaginary-time evolution propagator fβ[H]=e−βH/2 at inverse temperature β to the maximally mixed state, realized by a block-encoding of fβ[H] into a unitary quantum circuit followed by a post-selection measurement. Our algorithm does not use costly subroutines such as quantum phase estimation or amplitude amplification; and the binary nature of the coin allows us to invoke tools from Bernoulli-process analysis to prove a runtime scaling as O(N/Zβ), quadratically better than previous general-purpose algorithms using similar quantum resources. Moreover, since the coin is defined by a single observable, the method lends itself well to quantum error mitigation. We test this in practice with a proof-of-concept 9-qubit experiment, where we successfully mitigate errors through a simple noise-extrapolation procedure. Our findings offer an interesting alternative for quantum partition function estimation relevant to early-fault quantum hardware.