Krylov diagonalization of large many-body Hamiltonians on a quantum processor
Nobuyuki Yoshioka, Mirko Amico, William Kirby, Petar Jurcevic, Arkopal Dutt, Bryce Fuller, Shelly Garion, Holger Haas, Ikko Hamamura, Alexander Ivrii, Ritajit Majumdar, Zlatko Minev, Mário Motta, Bibek Pokharel, Pedro Rivero, Kunal Sharma, Christopher J. Wood, Ali Javadi-Abhari, Antonio Mezzacapo
The estimation of low energies of many-body systems is a cornerstone of the computational quantum sciences. Variational quantum algorithms can be used to prepare ground states on pre-fault-tolerant quantum processors, but their lack of convergence guarantees and impractical number of cost function estimations prevent systematic scaling of experiments to large systems. Alternatives to variational approaches are needed for large-scale experiments on pre-fault-tolerant devices. Here, we use a superconducting quantum processor to compute eigenenergies of quantum many-body systems on two-dimensional lattices of up to 56 sites, using the Krylov quantum diagonalization algorithm, an analog of the well-known classical diagonalization technique. We construct subspaces of the many-body Hilbert space using Trotterized unitary evolutions executed on the quantum processor, and classically diagonalize many-body interacting Hamiltonians within those subspaces. These experiments demonstrate exponential convergence towards an estimate of the ground state energy, and show that quantum diagonalization algorithms are poised to complement their classical counterparts at the foundation of computational methods for quantum systems. The estimation of low energies of many-body systems is a cornerstone of the computational quantum sciences. This paper demonstrates on a superconducting quantum processor that the Krylov quantum diagonalization algorithm is poised to complement its classical counterparts at the foundation of computational methods for quantum systems.
The estimation of low energies of many-body systems is a cornerstone of the computational quantum sciences. Variational quantum algorithms can be used to prepare ground states on pre-fault-tolerant quantum processors, but their lack of convergence guarantees and impractical number of cost function estimations prevent systematic scaling of experiments to large systems. Alternatives to variational approaches are needed for large-scale experiments on pre-fault-tolerant devices. Here, we use a superconducting quantum processor to compute eigenenergies of quantum many-body systems on two-dimensional lattices of up to 56 sites, using the Krylov quantum diagonalization algorithm, an analog of the well-known classical diagonalization technique. We construct subspaces of the many-body Hilbert space using Trotterized unitary evolutions executed on the quantum processor, and classically diagonalize many-body interacting Hamiltonians within those subspaces. These experiments demonstrate exponential convergence towards an estimate of the ground state energy, and show that quantum diagonalization algorithms are poised to complement their classical counterparts at the foundation of computational methods for quantum systems. The estimation of low energies of many-body systems is a cornerstone of the computational quantum sciences. This paper demonstrates on a superconducting quantum processor that the Krylov quantum diagonalization algorithm is poised to complement its classical counterparts at the foundation of computational methods for quantum systems.
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.
Predicting ground state energies of quantum many-body systems is one of the central computational challenges in quantum chemistry, physics, and materials science. Krylov subspace methods, such as Krylov Quantum Diagonalization and Sample-based Krylov Quantum Diagonalization, are promising approaches for this task on near-term quantum computers. However, both require repeated quantum circuit executions for each Krylov subspace and for every new Hamiltonian, posing a major bottleneck under noisy hardware constraints. We introduce Generative Krylov Subspace Representations (GenKSR), a framework that learns a classical generative representation of the entire Krylov diagonalization process. To enable effective modeling of quantum systems, GenKSR leverages a conditional generative model framework. We investigate two representative backbone architectures, the standard Transformer and the Mamba state-space model. By learning the distribution of measurement outcomes conditioned on Hamiltonian parameters and evolution time, GenKSR generates Krylov subspace samples for unseen Hamiltonians and for larger subspace dimensions than those used in training. This enables full energy reconstruction purely from the classical model, without additional quantum experiments. We validate our approach through simulations of 15-qubit 1D and 16-qubit 2D Heisenberg models, as well as a hardware experiment on a 20-qubit XXZ chain executed on an IBM quantum processor. Our model successfully learns the distribution from experimental data and generates a high-fidelity representation of the quantum process. This representation enables classical reproduction of experimental outcomes, supports reliable energy estimates for unseen Hamiltonians, and significantly reduces the need for further quantum computation.
Quantum Krylov subspace diagonalization is a prominent candidate for early fault-tolerant quantum simulation of many-body and molecular systems, but so far, the focus has been mainly on computing ground-state energies. We go beyond this by deriving analytical first-order derivatives for quantum Krylov methods and show how to obtain relaxed one and two particle reduced density matrices of the Krylov eigenstates. The direct approach to measuring these matrices requires a number of distinct measurement that scales quadratically with the Krylov dimension D . Here, we show how to reduce this scaling to a constant. This is done by leveraging quantum signal processing to prepare Krylov eigenstates, including excited states, in depth linear in D . We also compare several measurement schemes for efficiently obtaining the expectation value of an operator with states prepared using quantum signal processing. We validate our approach by computing the nuclear gradient of a small molecule and estimating its variance.
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.
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 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.