The problem of estimating the ground-state energy of a quantum system is ubiquitous in chemistry and condensed matter physics. Krylov quantum diagonalization (KQD) has emerged as a promising approach for this task. However, many KQD methods rely on subroutines, particularly the Hadamard test, that are challenging to implement on near-term quantum computers. We present a novel KQD method that uses only real-time evolutions and recovery probabilities, making it well adapted for existing quantum hardware. The method entails numerical differentiation in post-processing, and so we present a novel derivative estimation algorithm that is robust to noisy data. Under assumptions on the spectrum of the Hamiltonian, we prove that our algorithm converges exponentially quickly to the ground-state energy and present a numerical demonstration using tensor network simulations.
The problem of estimating the ground-state energy of a quantum system is ubiquitous in chemistry and condensed matter physics. Krylov quantum diagonalization (KQD) has emerged as a promising approach for this task. However, many KQD methods rely on subroutines, particularly the Hadamard test, that are challenging to implement on near-term quantum computers. We present a novel KQD method that uses only real-time evolutions and recovery probabilities, making it well adapted for existing quantum hardware. The method entails numerical differentiation in post-processing, and so we present a novel derivative estimation algorithm that is robust to noisy data. Under assumptions on the spectrum of the Hamiltonian, we prove that our algorithm converges exponentially quickly to the ground-state energy and present a numerical demonstration using tensor network simulations.
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.
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.
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 diagonalization (QKD) has emerged as a promising hybrid quantum-classical approach for estimating ground-state properties of many-body systems on near-term quantum devices. In this work, we investigate the convergence, stability, and hardware performance of QKD for the one-dimensional Hubbard model with periodic boundary conditions. Building upon our previously developed low-depth Jordan--Wigner implementation, which reduces the number of two-qubit (CNOT) gates required for quantum time evolution, we perform a systematic study of the influence of the Krylov dimension, Hamiltonian evolution parameters, system size, interaction strength, and singular-value truncation (SVT) on the convergence of the method. Our results show that the performance of QKD is governed by a delicate interplay between the low-energy spectral structure of the Hamiltonian and numerical stability. In particular, systems with near-closing energy gaps require longer evolution times to efficiently resolve nearby eigenstates, while the evolution time, Krylov dimension, Trotter number, and SVT threshold must be carefully balanced to avoid numerical instabilities and accumulated time-discretization errors. This analysis provides practical guidelines for selecting algorithmic parameters in QKD. Finally, we demonstrate the algorithm on IBM quantum hardware, where the experimental results reproduce the convergence trends predicted by ideal simulations using only lightweight readout-error mitigation and a modest measurement budget. Together, these results demonstrate that QKD is a practical and hardware-efficient approach for studying strongly correlated fermionic systems on current NISQ quantum processors.
Quantum algorithms based on classical processing of individual samples have recently emerged as a promising route to perform large-scale quantum-chemical calculations on pre-fault-tolerant and early-fault-tolerant quantum devices. In these algorithms, the quantum computer acts as a sampling engine that generates the subspace in which the Hamiltonian is classically diagonalized. The recently proposed Sample-based Krylov Quantum Diagonalization (SKQD) uses quantum Krylov states as circuits from which samples are collected. Convergence guarantees can be derived for SKQD under assumptions similar to those of quantum phase estimation -- namely, a sufficiently large overlap between the reference and the target ground state -- with the additional requirement that the ground-state wave function be well approximated by a polynomial subset of the full Hilbert space. However, implementations of SKQD for complex many-body Hamiltonians, such as quantum chemistry ones, are limited by the depths of time-evolution circuits needed to generate Krylov vectors. In this work, we introduce a method that combines SKQD with a qDRIFT randomized compilation of the Hamiltonian propagator. The resulting algorithm, termed SqDRIFT, enables executing quantum chemistry experiments on present-day quantum processors while retaining provable convergence guarantees, which we extend to account for the error of the randomized compilation and of finite sampling. We demonstrate its viability by applying SqDRIFT to calculate the electronic ground-state energy of several polycyclic aromatic hydrocarbons, up to system sizes beyond the reach of exact diagonalization.
Sample-based Krylov quantum diagonalization (SKQD) is a paradigmatic example of a quantum-centric supercomputing workflow that combines the convergence structure of Krylov quantum diagonalization with classical sampling-based post-processing. It provides convergence guarantees assuming that the important computational-basis configurations can be sampled from a set of Krylov states with sufficient probability. We analyze this assumption under depolarizing noise, deriving shot-count resource estimates that expose an exponential depth penalty, and perform experiments on current noisy hardware with the one-dimensional single-impurity Anderson model on a 20-site (40-qubit) instance. Device noise breaks the practical convergence predicted by the noiseless SKQD analysis, but approximate compilation techniques can compress the Krylov time-evolution circuits before execution. The compressed circuits accumulate less hardware noise, recover the expected energy convergence, and reduce both the quantum shot budget and the classical subspace dimension, remaining beneficial even when classical configuration recovery is applied.