Computing dynamical expectation values typically relies on approximations optimized for the state or observable separately, without accounting for how their errors combine in the final expression.This work explores an alternative approach in which each approximation is guided by both the state and the observable, accounting for how they jointly determine the target expectation value. This idea is implemented through a sweep algorithm with coupled loss functions for forward state and backward observable updates. Exact error relations provide an analytical rationale for how the proposed losses can improve the accuracy. Numerical tests on 30-qubit random circuits show errors two to three orders of magnitude smaller than those of variational state compression at equal bond dimensions. These results motivate further exploration of joint state and observable approximation for dynamical expectation value estimation.
Computing dynamical expectation values typically relies on approximations optimized for the state or observable separately, without accounting for how their errors combine in the final expression.This work explores an alternative approach in which each approximation is guided by both the state and the observable, accounting for how they jointly determine the target expectation value. This idea is implemented through a sweep algorithm with coupled loss functions for forward state and backward observable updates. Exact error relations provide an analytical rationale for how the proposed losses can improve the accuracy. Numerical tests on 30-qubit random circuits show errors two to three orders of magnitude smaller than those of variational state compression at equal bond dimensions. These results motivate further exploration of joint state and observable approximation for dynamical expectation value estimation.
Standard variational quantum simulation seeks to reproduce the evolution of the full quantum state, although many applications require only the expectation values of a few observables. We study a variational method for pure-state Hamiltonian dynamics that updates circuit parameters to reproduce the evolution of selected expectation values. An exact error identity guides the choice of observables, motivating a construction based on repeated commutators of the target with the Hamiltonian. For Pauli observables and Pauli-rotation circuits, the update can be estimated without ancillary qubits or controlled operations for overlap estimation. Across six- and ten-qubit spin, fermionic, and molecular benchmarks, the observable-targeted update extends the median time within the target-error tolerance compared with standard variational quantum simulation with equal shot budgets. These results show that directing the variational update toward the target observable can extend accurate simulation without increasing the measurement cost per time step.
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 N CNOT gates, where N 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.
The accumulation of noise in quantum computers is the dominant issue stymieing the push of quantum algorithms beyond their classical counterparts.We do not expect to be able to afford the overhead required for quantum error correction in the next decade, so in the meantime we must rely on low-cost, unscalable error mitigation techniques to bring quantum computing to its full potential.In this paper we present a new error mitigation technique based on quantum phase estimation that can also reduce errors in expectation value estimation (e.g., for variational algorithms).The general idea is to apply phase estimation while effectively postselecting for the system register to be in the starting state, which allows us to catch and discard errors that knock us away from there.We refer to this technique as "verified phase estimation" (VPE) and show that it can be adapted to function without the use of control qubits in order to simplify the control circuitry for near-term implementations.Using VPE, we demonstrate the estimation of expectation values on numerical simulations of intermediate-scale quantum circuits with multiple orders of magnitude improvement over unmitigated estimation at near-term error rates (even after accounting for the additional complexity of phase estimation).Our numerical results suggest that VPE can mitigate against any single errors that might occur; i.e., the error in the estimated expectation values often scale as O(p 2 ), where p is the probability of an error occurring at any point in the circuit.This property reveals VPE as a practical technique for mitigating errors in near-term quantum experiments.
Abstract Classical optimization is a cornerstone of the success of variational quantum algorithms, which often require determining the derivatives of the cost function relative to variational parameters. The computation of the cost function and its derivatives, coupled with their effective utilization, facilitates faster convergence by enabling smooth navigation through complex landscapes, ensuring the algorithm’s success in addressing challenging variational problems. In this work, we introduce a novel problem-tailored optimization methodology that conceptualizes the parameterized quantum circuit as a weighted sum of distinct unitary operators, enabling the cost function to be expressed as a sum of multiple terms. This representation facilitates the efficient evaluation of nonlocal characteristics of cost functions, as well as their arbitrary derivatives. The optimization protocol then utilizes the nonlocal information on the cost function to facilitate a more efficient navigation process, ultimately enhancing the performance in the pursuit of optimal solutions. We utilize this methodology for two distinct cost functions. The first is the squared residual of the variational state relative to a target state, which is subsequently employed to examine the nonlinear dynamics of fluid configurations governed by the one-dimensional Burgers’ equation. The second cost function is the expectation value of an observable, which is later utilized to approximate the ground state of the nonlinear Schrödinger equation. Our findings reveal substantial enhancements in convergence speed and accuracy relative to traditional optimization methods, even within complex, high-dimensional landscapes. Our work contributes to the advancement of optimization strategies for variational quantum algorithms, establishing a robust framework for addressing a range of computationally intensive problems across numerous applications.
Estimating properties of quantum states, such as fidelities, molecular energies, and correlation functions, is a fundamental task in quantum information science. Due to the limitation of practical quantum devices, including limited circuit depth and connectivity, estimating even linear properties encounters high sample complexity. To address this inefficiency, we propose a framework that optimizes sample complexity for estimating the expectation value of any observable using a shallow parameterized quantum circuit. Within this framework, we introduce two decomposition algorithms, a tensor network approach and a greedy projection approach that decompose the target observable into a linear combination of multiple observables, each of which can be diagonalized with the shallow circuit. Using this decomposition, we then apply an importance sampling algorithm to estimate the expectation value of the target observable. We numerically demonstrate the performance of our algorithm by estimating the expectation values of some specific Hamiltonians and inner product of a Slater determinant with a pure state, highlighting advantages compared to some conventional methods. Additionally, we derive the fundamental lower bound for the sample complexity required to estimate a target observable using a given shallow quantum circuit, thereby enhancing our understanding of the capabilities of shallow circuits in quantum learning tasks.
Expectation value estimation is ubiquitous in quantum algorithms. The expectation value of a Hamiltonian, which is essential in various practical applications, is often estimated by measuring a large number of Pauli strings on quantum computers and performing classical post-processing. In the case of n-qubit molecular Hamiltonians in quantum chemistry calculations, it is necessary to evaluate O(n4) Pauli strings, requiring a large number of measurements for accurate estimation. To reduce the measurement cost, we assess an existing idea that uses two copies of an n-qubit quantum state of interest and coherently measures them in the Bell basis, which enables the simultaneous estimation of the absolute values of expectation values of all the n-qubit Pauli strings. We numerically investigate the efficiency of energy estimation for molecular Hamiltonians of up to 12 qubits. The results show that, when the target precision is no smaller than tens of milli-Hartree, this method requires fewer measurements than conventional sampling methods. This suggests that the method may be useful for many applications that rely on expectation value estimation of Hamiltonians and other observables as well when moderate precision is sufficient.