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Metropolis-style random sampling of quantum gates to estimate low-energy observables

Judah Unmuth-Yockey

Published Nov 29, 2021• 0 citations
OpenAlex

Abstract

We propose a quantum algorithm to compute low-energy expectation values by sampling a partition function associated with the average energy. This sampling is done through an accept/reject Metropolis-style algorithm on the quantum gates themselves. The observables calculated in this way are extrapolated from higher-energies to the ground state.

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We propose a quantum algorithm to compute low-energy expectation values by sampling a partition function associated with the average energy. This sampling is done through an accept/reject Metropolis-style algorithm on the quantum gates themselves. The observables calculated in this way are extrapolated from higher-energies to the ground state.
We propose a quantum algorithm to compute low-energy expectation values of a quantum Hamiltonian by sampling a partition function associated with the average energy of that Hamiltonian. For any given quantum circuit-Hamiltonian pair, there is an associated average energy. The sampling is done through an accept/reject Metropolis-style algorithm on the quantum gates of the circuit itself. Observables calculated under the canonical ensemble from these samples of circuits are extrapolated from higher energies to the ground state.
We construct a measurement-based quantum extension of a rejection-free classical Metropolis algorithm to sample expectation values of observables for quantum Hamiltonians at thermal equilibrium. Observable measurements are incorporated into a thermalizing quantum Markov chain to avoid disturbing it. Our use of Hamiltonian simulation for Gaussian-filtered quantum phase estimation sets a thermalization timescale inversely proportional to temperature. The rejection-free classical algorithm artificially mimics a quantum limitation of indirect access to stationary states of the Hamiltonian.
We describe an algorithm for using a quantum computer to calculate mean values of observables and the partition function of a quantum system. Our algorithm includes two sub-algorithms. The first sub-algorithm is for calculating, with polynomial efficiency, certain diagonal matrix elements of an observable. This sub-algorithm is performed on a quantum computer, using quantum phase estimation and tomography. The second sub-algorithm is for sampling a probability distribution. This sub-algorithm is not polynomially efficient. It can be performed either on a classical or a quantum computer, but a quantum computer can perform it quadratically faster.
Measuring expectation values of observables is an essential ingredient in variational quantum algorithms. A practical obstacle is the necessity of a large number of measurements for statistical convergence to meet requirements of precision, such as chemical accuracy in the application to quantum chemistry computations. Here we propose an algorithm to estimate the expectation value based on its approximate expression as a weighted sum of classically tractable matrix elements with some modulation, where the weight and modulation factors are evaluated by sampling appropriately prepared quantum states in the computational basis on quantum computers. Each of those states is prepared by applying a unitary transformation consisting of at most NNN CNOT gates, where NNN is the number of qubits, to a target quantum state whose expectation value is evaluated. Our algorithm is expected to require fewer measurements than conventional methods for a required statistical precision of the expectation value when the target quantum state is concentrated in particular computational basis states. We provide numerical comparisons of our method with existing ones for measuring electronic ground-state energies (expectation values of electronic Hamiltonians for the lowest-energy states) of various small molecules. Numerical results show that our method can reduce the numbers of measurements to obtain the ground-state energies for a targeted precision by several orders of magnitudes for molecules whose ground states are concentrated. Our results provide another route to measure expectation values of observables, which could accelerate the variational quantum algorithms.
We introduce a new stochastic method for calculating ground-state properties of quantum systems. Segments of a Langevin random walk guided by a trial wave function are subject to a Metropolis rejection test performed on the time integral of the local energy. The algorithm---which is as simple as variational Monte Carlo---for bosons provides exact expectation values of local observables, as well as their static and dynamic (in imaginary time) response functions, without mixed-estimate nor population-control biases. Our method is demonstrated with a few case applications to 4He{}^{4}\mathrm{He}4He.
We present a quantum algorithm based on classical fully polynomial randomized approximation schemes (FPRASs) for estimating partition functions that combine simulated annealing with the Monte Carlo Markov chain method and use nonadaptive cooling schedules. We achieve a twofold polynomial improvement in time complexity: a quadratic reduction with respect to the spectral gap of the underlying Markov chains and a quadratic reduction with respect to the parameter characterizing the desired accuracy of the estimate output by the FPRAS. Both reductions are intimately related and cannot be achieved separately. First, we use Grover's fixed-point search, quantum walks, and phase estimation to efficiently prepare approximate coherent encodings of stationary distributions of the Markov chains. The speed up we obtain in this way is due to the quadratic relation between the spectral and phase gaps of classical and quantum walks. The second speed up with respect to accuracy comes from generalized quantum counting used instead of classical sampling to estimate expected values of quantum observables.