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arXiv:2208.00948 · Physical Review A

Fast-forwarding quantum simulation with real-time quantum Krylov subspace algorithms

Cristian L. Cortes, A. Eugene DePrince, Stephen K. Gray

Published Oct 6, 2022• 9 citations
arXivHTMLPDF

Abstract

Quantum subspace diagonalization (QSD) algorithms have emerged as a competitive family of algorithms that avoid many of the optimization pitfalls associated with parameterized quantum circuit algorithms. While the vast majority of QSD algorithms have focused on solving the eigenpair problem for ground-state, excited-state, and thermal observable estimations, there has been a lot less work in considering QSD algorithms for the problem of quantum dynamical simulation. In this work, we propose several quantum Krylov fast-forwarding algorithms capable of predicting long-time dynamics well beyond the coherence time of current quantum hardware. Our algorithms use real-time evolved Krylov basis states prepared on a quantum computer and a multireference subspace method to ensure convergence towards high-fidelity, long-time dynamics. In particular, we show that the proposed multireference methodology provides a systematic way of trading off circuit depth with classical postprocessing complexity. We also demonstrate the efficacy of our approach through numerical implementations for several quantum chemistry problems, including the calculation of the autocorrelation and dipole moment correlation functions.

DOI
10.1103/physreva.106.042409

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Quantum subspace diagonalization (QSD) algorithms have emerged as a competitive family of algorithms that avoid many of the optimization pitfalls associated with parameterized quantum circuit algorithms. While the vast majority of QSD algorithms have focused on solving the eigenpair problem for ground-state, excited-state, and thermal observable estimations, there has been a lot less work in considering QSD algorithms for the problem of quantum dynamical simulation. In this work, we propose several quantum Krylov fast-forwarding algorithms capable of predicting long-time dynamics well beyond the coherence time of current quantum hardware. Our algorithms use real-time evolved Krylov basis states prepared on a quantum computer and a multireference subspace method to ensure convergence towards high-fidelity, long-time dynamics. In particular, we show that the proposed multireference methodology provides a systematic way of trading off circuit depth with classical postprocessing complexity. We also demonstrate the efficacy of our approach through numerical implementations for several quantum chemistry problems, including the calculation of the autocorrelation and dipole moment correlation functions.
Quantum computers provide new avenues to access ground and excited state properties of systems otherwise difficult to simulate on classical hardware. New approaches using subspaces generated by real-time evolution have shown efficiency in extracting eigenstate information, but the full capabilities of such approaches are still not understood. In recent work, we developed the variational quantum phase estimation (VQPE) method, a compact and efficient real-time algorithm to extract eigenvalues on quantum hardware. Here we build on that work by theoretically and numerically exploring a generalized Krylov scheme where the Krylov subspace is constructed through a parametrized real-time evolution, which applies to the VQPE algorithm as well as others. We establish an error bound that justifies the fast convergence of our spectral approximation. We also derive how the overlap with high energy eigenstates becomes suppressed from real-time subspace diagonalization and we visualize the process that shows the signature phase cancellations at specific eigenenergies. We investigate various algorithm implementations and consider performance when stochasticity is added to the target Hamiltonian in the form of spectral statistics. To demonstrate the practicality of such real-time evolution, we discuss its application to fundamental problems in quantum computation such as electronic structure predictions for strongly correlated systems.
Quantum Krylov subspace diagonalization (QKSD) algorithms provide a low-cost alternative to the conventional quantum phase estimation algorithm for estimating the ground- and excited-state energies of a quantum many-body system. While QKSD algorithms typically rely on using the Hadamard test for estimating Krylov subspace matrix elements of the form $\ensuremath{\langle}{\ensuremath{\phi}}_{i}|{e}^{\ensuremath{-}i\stackrel{\ifmmode \hat{}\else \^{}\fi{}}{H}\ensuremath{\tau}}|{\ensuremath{\phi}}_{j}\ensuremath{\rangle}$, the associated quantum circuits require an ancilla qubit with controlled multiqubit gates that can be quite costly for near-term quantum hardware. In this paper, we show that a wide class of Hamiltonians relevant to condensed-matter physics and quantum chemistry contain symmetries that can be exploited to avoid the use of the Hadamard test. We propose a multifidelity estimation protocol that can be used to compute such quantities, showing that our approach, when combined with efficient single-fidelity estimation protocols, provides a substantial reduction in circuit depth. In addition, we develop a unified theory of quantum Krylov subspace algorithms and present three quantum-classical algorithms for the ground- and excited-state energy estimation problems, where each algorithm provides various advantages and disadvantages in terms of total number of calls to the quantum computer, gate depth, classical complexity, and stability of the generalized eigenvalue problem within the Krylov subspace.
Simulating quantum systems is one of the most promising tasks where quantum computing can potentially outperform classical computing. However, the robustness needed for reliable simulations of medium to large systems is beyond the reach of existing quantum devices. To address this, Quantum Krylov Subspace (QKS) methods have been developed, enhancing the ability to perform accelerated simulations on noisy intermediate-scale quantum computers. In this study, we introduce and evaluate two QKS methods derived from the QDavidson algorithm, a novel approach for determining the ground and excited states of many-body systems. Unlike other QKS methods that pre-generate the Krylov subspace through real- or imaginary-time evolution, QDavidson iteratively adds basis vectors into the Krylov subspace. This iterative process enables faster convergence with fewer iterations and necessitates shallower circuit depths, marking a significant advancement in the field of quantum simulation.
Quantum Krylov algorithms are a promising approach for ground-state energy estimation on near-term quantum computers. However, their sampling cost is inherently high because each Hamiltonian term is measured individually. Despite various mitigation techniques, this overhead remains a bottleneck for large-scale electronic structure problems. We introduce mirror subspace diagonalization (MSD), which approaches the theoretical lower bound on the sampling cost for quantum Krylov algorithms built upon real-time evolution. MSD uses a finite-difference formula to express the Hamiltonian as a linear combination of time-evolution unitaries with symmetrically shifted timesteps, enabling efficient estimation of the Hamiltonian matrix within the Krylov subspace. By optimizing the timestep and shifting the energy spectrum, finite-difference and statistical errors are minimized simultaneously, allowing MSD to attain the sampling-cost lower bound up to a logarithmic factor. We further apply classical post-processing to infer Hamiltonian moments, which mitigate the ground-state energy error via the Lanczos scheme. Our analysis shows MSD is particularly effective when the Hamiltonian's spectral norm is much smaller than its 1-norm, as in high-accuracy molecular simulations with large basis sets and strong electronic correlations. Numerical results for various molecular models show sampling-cost reductions of roughly 10 to 10,000 times over the conventional quantum Krylov algorithm.
We propose a class of randomized quantum Krylov diagonalization (rQKD) algorithms capable of solving the eigenstate estimation problem with modest quantum resource requirements. Compared to previous real-time evolution quantum Krylov subspace methods, our approach expresses the time evolution operator ${e}^{\ensuremath{-}i\stackrel{\ifmmode \hat{}\else \^{}\fi{}}{H}\ensuremath{\tau}}$ as a linear combination of unitaries and subsequently uses a stochastic sampling procedure to reduce circuit depth requirements. While our methodology applies to any Hamiltonian with fast-forwardable subcomponents, we focus on its application to the explicitly double-factorized electronic-structure Hamiltonian. To demonstrate the potential of the proposed rQKD algorithm on near-term quantum devices, we provide numerical benchmarks for a variety of molecular systems with circuit-based state-vector simulators including the effects of sampling noise, achieving ground-state energy errors of less than $1 \mathrm{kcal} {\mathrm{mol}}^{\ensuremath{-}1}$ with circuit depths orders of magnitude shallower than those required for low-rank deterministic Trotter-Suzuki decompositions.
Approximating the ground state of many-body systems is a key computational bottleneck underlying important applications in physics and chemistry. The most widely known quantum algorithm for ground state approximation, quantum phase estimation, is out of reach of current quantum processors due to its high circuit-depths. Subspace-based quantum diagonalization methods offer a viable alternative for pre- and early-fault-tolerant quantum computers. Here, we introduce a quantum diagonalization algorithm which combines two key ideas on quantum subspaces: a classical diagonalization based on quantum samples, and subspaces constructed with quantum Krylov states. We prove that our algorithm converges in polynomial time under the working assumptions of Krylov quantum diagonalization and sparseness of the ground state. We then demonstrate the scalability of our approach by performing the largest ground-state quantum simulation of impurity models using a Heron quantum processors and the Frontier supercomputer. We consider both the single-impurity Anderson model with 41 bath sites, and a system with 4 impurities and 7 bath sites per impurity. Our results are in excellent agreement with Density Matrix Renormalization Group calculations.