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arXiv:2404.19554 · Physical Review A

Entanglement-assisted phase-estimation algorithm for calculating dynamical response functions

Rei Sakuma, Shu Kanno, Kenji Sugisaki, Takashi Abe, Naoki Yamamoto

Published Aug 23, 2024• 8 citations

Abstract

Dynamical response functions are fundamental quantities to describe the excited-state properties in quantum many-body systems. Quantum algorithms have been proposed to evaluate these quantities by means of quantum phase estimation (QPE), where the energy spectra are directly extracted from the QPE measurement outcomes in the frequency domain. Accurate estimation of excitation energies and transition probabilities with these QPE-based approaches is, however, challenging because of the problem of spectral leakage (or peak broadening) which is inherent in the QPE algorithm. To overcome this issue, in this work we consider an extension of the QPE-based approach adopting the optimal entangled input states, which is known to achieve the Heisenberg-limited scaling for the estimation precision. We show that with this method the peaks in the calculated energy spectra are more localized than those calculated by the original QPE-based approaches, suggesting the mitigation of the spectral leakage problem. By analyzing the probability distribution with the entangled phase estimation, we propose a simple scheme to better estimate both the transition energies and the corresponding transition probabilities of the peaks of interest in the spectra. The validity of our prescription is demonstrated by numerical simulations in various quantum many-body problems: the spectral function of a simple electron-plasmon model in condensed-matter physics, the dipole transitions of the ${\mathrm{H}}_{2}\mathrm{O}$ molecule in quantum chemistry, and the electromagnetic transitions of the $^{6}\mathrm{Li}$ nucleus in nuclear physics.

DOI: 10.1103/physreva.110.022618

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Dynamical response functions are fundamental quantities to describe the excited-state properties in quantum many-body systems. Quantum algorithms have been proposed to evaluate these quantities by means of quantum phase estimation (QPE), where the energy spectra are directly extracted from the QPE measurement outcomes in the frequency domain. Accurate estimation of excitation energies and transition probabilities with these QPE-based approaches is, however, challenging because of the problem of spectral leakage (or peak broadening) which is inherent in the QPE algorithm. To overcome this issue, in this work we consider an extension of the QPE-based approach adopting the optimal entangled input states, which is known to achieve the Heisenberg-limited scaling for the estimation precision. We show that with this method the peaks in the calculated energy spectra are more localized than those calculated by the original QPE-based approaches, suggesting the mitigation of the spectral leakage problem. By analyzing the probability distribution with the entangled phase estimation, we propose a simple scheme to better estimate both the transition energies and the corresponding transition probabilities of the peaks of interest in the spectra. The validity of our prescription is demonstrated by numerical simulations in various quantum many-body problems: the spectral function of a simple electron-plasmon model in condensed-matter physics, the dipole transitions of the

{\mathrm{H}}_{2}\mathrm{O}

molecule in quantum chemistry, and the electromagnetic transitions of the

^{6}\mathrm{Li}

nucleus in nuclear physics.

In this study, we employed Fourier-based quantum phase estimation (QPE) to calculate X-ray absorption spectroscopy (XAS) spectra. The primary focus of this study is the calculation of the XAS spectra of transition metal

L_{2,3}

-edges, which are dominated by strong correlation effects. First, the Fe

L_{2,3}

-edge X-ray absorption near-edge structure of FePO

_4

is calculated using a noiseless simulator. The present computation involves a comparison of three types of input states: a uniform superposition state, optimal entangled input state, and Slater function state. Subsequently, we investigated the resolution error of the QPE and statistical error attributed to the measurements. It was revealed that post-processing to introduce Lorentzian broadening reduces the statistical error, which becomes a significant problem for a large number of qubits. Subsequently, we implemented QPE on a trapped-ion quantum computer, encompassing three orbitals within the active space. To this end, we implemented QPE using dynamic circuits to reduce ancilla qubits and [[k+2, k, 2]] quantum error detection code to mitigate the quantum noise inherent in current quantum computers. As a result, it was demonstrated that hardware noise was reduced, and spectra close to the noiseless ones were obtained.

We propose an analysis of the Quantum Phase Estimation (QPE) algorithm applied to many-electron systems by investigating its free parameters such as the time step, number of phase qubits, initial state preparation, number of measurement shots, and other parameters related to the unitary operators implementation. A deep understanding of these parameters and their impact on QPE probability of success and precision of the results is important to pave the way towards more automation of QPE applied to predictive computational chemistry and material science. We here explicit a constructive method to set the QPE free parameters for ground energy estimation and ground state projection, gathering disseminated results from previous works, refining these results and developing new conditions for achieving target performance. We detail the impact of the QPE `blurring function', related to discretization effects, and propose a method to overcome corresponding pathologies. We finally demonstrate that, using the conditions gathered here, the complexity of the Trotterized version of QPE tends to depend mostly on physical system properties and weakly on the number of phase qubits. Various numerical results illustrate the impact of QPE free parameters on success probability and discretization effects. The impact of Trotterization and other features on the precision of the results are illustrated by first numerical simulations on the H2 molecule, that allows us to derive useful insights.

Under suitable assumptions, the quantum-phase-estimation (QPE) algorithm is able to achieve Heisenberg-limited precision scaling in estimating the ground-state energy.However, QPE requires a large number of ancilla qubits and a large circuit depth, as well as the ability to perform inverse quantum Fourier transform, making it expensive to implement on an early fault-tolerant quantum computer.We propose an alternative method to estimate the ground-state energy of a Hamiltonian with Heisenberglimited precision scaling, which employs a simple quantum circuit with one ancilla qubit, and a classical postprocessing procedure.Besides the ground-state energy, our algorithm also produces an approximate cumulative distribution function of the spectral measure, which can be used to compute other spectral properties of the Hamiltonian.

Quantum phase estimation (QPE) is a central algorithmic primitive that estimates eigenvalues of a Hamiltonian up to precision

ε

in Heisenberg-limited time

T=Θ(1/ε)

. Standard gate-based implementations of QPE require deep controlled time-evolution circuits and are not native to analog hardware. Here, we present a simple adiabatic protocol for QPE that achieves (up to logarithmic factors) the optimal Heisenberg-limited scaling

T = O\left( \frac{1}ε \log\left(δ^{-1}\right)\right)

in both the precision

ε

and failure probability

δ

. By encoding eigenvalues in populations of computational basis states rather than complex phases, our approach is naturally robust against certain dephasing errors. The adiabatic protocol only requires the ability to couple a single ancilla qubit to the system Hamiltonian as well as pairwise couplings within the ancilla register.

This paper explores the utility of the quantum phase estimation (QPE) algorithm in calculating high-energy excited states characterized by the promotion of electrons occupying core-level shells. These states have been intensively studied over the last few decades, especially in supporting the experimental effort at light sources. Results obtained with QPE are compared with various high-accuracy many-body techniques developed to describe core-level states. The feasibility of the quantum phase estimator in identifying classes of challenging shake-up states characterized by the presence of higher-order excitation effects is discussed. We also demonstrate the utility of the QPE algorithm in targeting excitations from specific centers in a molecule. Lastly, we discuss how the lowest-order Trotter formula can be applied to reducing the complexity of the ansatz without affecting the error.

Quantum phase estimation (QPE) is a fundamental technique for determining the phase of a quantum state, crucial for various quantum algorithms and quantum measurements. This paper introduces a novel adaptive optimization algorithm, dubbed the "Adaptive Quantum Phase Estimation" (AQPE) algorithm, designed to enhance the efficiency of QPE by dynamically adjusting parameters during the state estimation process. We demonstrate the effectiveness of AQPE through rigorous theoretical analysis and extensive numerical simulations, achieving significantly improved convergence rates compared to traditional optimization techniques. The algorithm leverages a feedback mechanism based on the observed phase error during the estimation, allowing it to iteratively refine the parameter set and ultimately locate the optimal phase estimation. We present preliminary results demonstrating the algorithm's capability to mitigate the challenges associated with conventional QPE, particularly in the presence of noisy data. The implications of this research extend to broader advancements in quantum algorithm design and computational power.