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arXiv:1910.06265 · Quantum Science and Technology

Optimizing quantum phase estimation for the simulation of Hamiltonian eigenstates

Pedro M. Q. Cruz, Gonçalo Catarina, Ronan Gautier, Joaquín Fernández-Rossier

Published Jul 28, 2020• 54 citations
arXivHTMLPDF

Abstract

Abstract We revisit quantum phase estimation algorithms for the purpose of obtaining the energy levels of many-body Hamiltonians and pay particular attention to the statistical analysis of their outputs. We introduce the mean phase direction of the parent distribution associated with eigenstate inputs as a new post-processing tool. By connecting it with the unknown phase, we find that if used as its direct estimator, it exceeds the accuracy of the standard majority rule using one less bit of resolution, making evident that it can also be inverted to provide unbiased estimation. Moreover, we show how to directly use this quantity to accurately find the energy levels when the initialized state is an eigenstate of the simulated propagator during the whole time evolution, which allows for shallower algorithms. We then use IBM Q hardware to carry out the digital quantum simulation of three toy models: a two-level system, a two-spin Ising model and a two-site Hubbard model at half-filling. Methodologies are provided to implement Trotterization and reduce the variability of results in noisy intermediate scale quantum computers.

DOI
10.1088/2058-9565/abaa2c

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Abstract We revisit quantum phase estimation algorithms for the purpose of obtaining the energy levels of many-body Hamiltonians and pay particular attention to the statistical analysis of their outputs. We introduce the mean phase direction of the parent distribution associated with eigenstate inputs as a new post-processing tool. By connecting it with the unknown phase, we find that if used as its direct estimator, it exceeds the accuracy of the standard majority rule using one less bit of resolution, making evident that it can also be inverted to provide unbiased estimation. Moreover, we show how to directly use this quantity to accurately find the energy levels when the initialized state is an eigenstate of the simulated propagator during the whole time evolution, which allows for shallower algorithms. We then use IBM Q hardware to carry out the digital quantum simulation of three toy models: a two-level system, a two-spin Ising model and a two-site Hubbard model at half-filling. Methodologies are provided to implement Trotterization and reduce the variability of results in noisy intermediate scale quantum computers.
We numerically investigate quantum circuit elementary-gate level instantiations of the standard Quantum Phase Estimation (QPE) algorithm for the task of computing the ground-state energy of a quantum magnet; the disordered fully-connected quantum Heisenberg spin glass model. We consider (classical simulations of) QPE circuit computations on relatively small quantum Hamiltonians (333 qubits) with up to 101010 phase bits of precision, using up to Trotter order 101010. We systematically study the inputs of QPE, specifically time evolution, Trotter order, Trotter steps, and initial state, and illustrate how these inputs practically determine how QPE operates. From this we outline a coherent set of quantum algorithm input and tuning guidelines. One of the notable properties we characterize is that QPE sampling of the optimal digitized phase converges to a fixed rate. This results in strong diminishing returns of optimal phase sampling rates which can occur when the Trotter error is surprisingly high.
Abstract The simulation of electronic properties is a pivotal issue in modern electronic structure theory, driving significant efforts over the past decades to develop protocols for computing energy derivatives. In this work, we address this problem by developing a strategy to integrate the quantum phase estimation algorithm within a fully differentiable framework. This is accomplished by devising a smooth estimator able to tackle arbitrary initial states. We provide analytical expressions to characterize the statistics and algorithmic cost of this estimator. Furthermore, we provide numerical evidence that the estimation accuracy is retained when an arbitrary state is considered and that it exceeds the one of standard majority rule. We explicitly use this procedure to estimate chemically relevant quantities, demonstrating our approach through ground-state and triplet excited state geometry optimization with simulations involving up to 19 qubits. This work paves the way for new quantum algorithms that combine interference methods and quantum differentiable programming.
Abstract Modeling low energy eigenstates of fermionic systems can provide insight into chemical reactions and material properties and is one of the most anticipated applications of quantum computing. We present three techniques for reducing the cost of preparing fermionic Hamiltonian eigenstates using phase estimation. First, we report a polylogarithmic-depth quantum algorithm for antisymmetrizing the initial states required for simulation of fermions in first quantization. This is an exponential improvement over the previous state-of-the-art. Next, we show how to reduce the overhead due to repeated state preparation in phase estimation when the goal is to prepare the ground state to high precision and one has knowledge of an upper bound on the ground state energy that is less than the excited state energy (often the case in quantum chemistry). Finally, we explain how one can perform the time evolution necessary for the phase estimation based preparation of Hamiltonian eigenstates with exactly zero error by using the recently introduced qubitization procedure.
Abstract We introduce a new statistical and variational approach to the phase estimation algorithm (PEA). Unlike the traditional and iterative PEAs which return only an eigenphase estimate, the proposed method can determine any unknown eigenstate–eigenphase pair from a given unitary matrix utilizing a simplified version of the hardware intended for the iterative PEA (IPEA). This is achieved by treating the probabilistic output of an IPEA-like circuit as an eigenstate–eigenphase proximity metric, using this metric to estimate the proximity of the input state and input phase to the nearest eigenstate–eigenphase pair and approaching this pair via a variational process on the input state and phase. This method may search over the entire computational space, or can efficiently search for eigenphases (eigenstates) within some specified range (directions), allowing those with some prior knowledge of their system to search for particular solutions. We show the simulation results of the method with the Qiskit package on the IBM Q platform and on a local computer.
Accurately determining ground-state properties of quantum many-body systems remains one of the major challenges of quantum simulation. In this work, we present a protocol for estimating the ground-state energy using only global time evolution under a target Hamiltonian. This avoids the need for controlled operations that are typically required in conventional quantum phase estimation and extends the algorithm applicability to analog simulators. Our method extracts energy differences from measurements of the Loschmidt echo over an initial ground-state approximation, combines them with direct energy measurements, and solves a set of equations to infer the individual eigenenergies. We benchmark this protocol on free-fermion systems, showing orders-of-magnitude precision gains over direct energy measurements on the initial state, with accuracy improving rapidly with initial-state fidelity and persisting for hundreds of modes. We further demonstrate applicability to the 2D Ising and Fermi-Hubbard models and show that the approach extends naturally to other observables such as order parameters. Finally, we analyze the effect of experimental imperfections and propose error-mitigation strategies. These results establish a practical route to compute physically relevant quantities with high precision using globally controlled quantum simulators.
Quantum phase estimation (QPE) is the workhorse behind any quantum algorithm and a promising method for determining ground state energies of strongly correlated quantum systems. Low-cost QPE techniques make use of circuits which only use a single ancilla qubit, requiring classical post-processing to extract eigenvalue details of the system. We investigate choices for phase estimation for a unitary matrix with low-depth noise-free or noisy circuits, varying both the phase estimation circuits themselves as well as the classical post-processing to determine the eigenvalue phases. We work in the scenario when the input state is not an eigenstate of the unitary matrix. We develop a new post-processing technique to extract eigenvalues from phase estimation data based on a classical time-series (or frequency) analysis and contrast this to an analysis via Bayesian methods. We calculate the variance in estimating single eigenvalues via the time-series analysis analytically, finding that it scales to first order in the number of experiments performed, and to first or second order (depending on the experiment design) in the circuit depth. Numerical simulations confirm this scaling for both estimators. We attempt to compensate for the noise with both classical post-processing techniques, finding good results in the presence of depolarizing noise, but smaller improvements in 9-qubit circuit-level simulations of superconducting qubits aimed at resolving the electronic ground state of a H 4 -molecule.