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arXiv:2506.13534 · Physical Review Research

Quantum algorithm for solving generalized eigenvalue problems with application to the Schrödinger equation

Grzegorz Rajchel-Mieldzioć, Szymon Pliś, E. J. Zak

Published Apr 11, 2026• 1 citation
arXivHTMLPDF

Abstract

Accurate computation of multiple eigenvalues of quantum Hamiltonians is essential in quantum chemistry, materials science, and molecular spectroscopy. Estimating excited-state energies is challenging for classical algorithms due to exponential scaling with system size, posing an even harder problem than ground-state calculations. We present a quantum algorithm for estimating eigenvalues and singular values of parametrized matrix families, including solving generalized eigenvalue problems that frequently arise in quantum simulations. Our method uses quantum amplitude amplification and phase estimation to identify matrix eigenvalues by locating minima in the singular value spectrum. We demonstrate our algorithm by proposing a quantum computing formulation of the pseudospectral collocation method for the Schrödinger equation. We estimate fault-tolerant quantum resource requirements for the quantum collocation method, showing favorable scaling in the size of the problem N [up to O ̃ ( N ) ] compared to classical implementations with O ̃ ( N ) , for certain well-behaved potentials. Additionally, unlike the standard collocation method, which results in a generalized eigenvalue problem requiring matrix inversion, our algorithm circumvents the associated numerical instability by scanning a parametrized matrix family and detecting eigenvalues through singular value minimization. This approach is particularly effective when multiple eigenvalues are needed or when the generalized eigenvalue problem involves a high condition number. In the fault-tolerant era, our method may thus be useful for simulating high-dimensional molecular systems with dense spectra involving highly excited states, such as those encountered in molecular photodynamics or quasicontinuum regimes in many-body and solid-state systems.

DOI
10.1103/td1z-jffj

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Accurate computation of multiple eigenvalues of quantum Hamiltonians is essential in quantum chemistry, materials science, and molecular spectroscopy. Estimating excited-state energies is challenging for classical algorithms due to exponential scaling with system size, posing an even harder problem than ground-state calculations. We present a quantum algorithm for estimating eigenvalues and singular values of parametrized matrix families, including solving generalized eigenvalue problems that frequently arise in quantum simulations. Our method uses quantum amplitude amplification and phase estimation to identify matrix eigenvalues by locating minima in the singular value spectrum. We demonstrate our algorithm by proposing a quantum computing formulation of the pseudospectral collocation method for the Schrödinger equation. We estimate fault-tolerant quantum resource requirements for the quantum collocation method, showing favorable scaling in the size of the problem N [up to O ̃ ( N ) ] compared to classical implementations with O ̃ ( N ) , for certain well-behaved potentials. Additionally, unlike the standard collocation method, which results in a generalized eigenvalue problem requiring matrix inversion, our algorithm circumvents the associated numerical instability by scanning a parametrized matrix family and detecting eigenvalues through singular value minimization. This approach is particularly effective when multiple eigenvalues are needed or when the generalized eigenvalue problem involves a high condition number. In the fault-tolerant era, our method may thus be useful for simulating high-dimensional molecular systems with dense spectra involving highly excited states, such as those encountered in molecular photodynamics or quasicontinuum regimes in many-body and solid-state systems.
Solving challenging problems in quantum chemistry is one of the most promising applications of quantum computers. Within the quantum algorithms proposed for problems in excited-state quantum chemistry, subspace-based quantum algorithms, including quantum subspace expansion (QSE), quantum equation of motion (qEOM), and quantum self-consistent equation-of-motion (q-sc-EOM), are promising for pre-fault-tolerant quantum devices. The working equation of QSE and qEOM requires solving a generalized eigenvalue equation with associated matrix elements measured on a quantum computer. Our careful analytical and numerical analysis of the standard and generalized eigenvalue problems, especially in the context of excited-state methods, shows that the errors in eigenvalues magnify drastically with an increase in the condition number of the overlap matrix when a generalized eigenvalue equation is solved in the presence of statistical sampling errors. This makes methods such as QSE unstable for errors that are unavoidable when using quantum computers. Further, at very high condition numbers of the overlap matrix, the QSE's working equation could not be solved without any additional steps in the presence of sampling errors, as it becomes ill-conditioned. It was possible to use the thresholding technique in this case to solve the equation, but the solutions achieved had missing excited states, which may be a problem for future chemical studies. We also show that excited-state methods that have an eigenvalue equation as the working equation, such as q-sc-EOM, do not have the problems associated with the condition number and could be generally more stable to errors and therefore more suitable candidates for excited-state quantum chemistry calculations using quantum computers.
Solving challenging problems in quantum chemistry is one of the most promising applications of quantum computers. Within the quantum algorithms proposed for problems in excited state quantum chemistry, subspace-based quantum algorithms, including quantum subspace expansion (QSE), quantum equation of motion (qEOM) and quantum self-consistent equation-of-motion (q-sc-EOM), are promising for pre-fault-tolerant quantum devices. The working equation of QSE and qEOM requires solving a generalized eigenvalue equation with associated matrix elements measured on a quantum computer. Our careful analytical and numerical analysis of the standard and generalized eigenvalue problems, especially in the context of excited-state methods, shows that the errors in eigenvalues magnify drastically with an increase in the condition number of the overlap matrix when a generalized eigenvalue equation is solved in the presence of statistical sampling errors. This makes methods such as QSE unstable to errors that are unavoidable when using quantum computers. Further, at very high condition numbers of the overlap matrix, the QSE's working equation could not be solved without any additional steps in the presence of sampling errors, as it becomes ill-conditioned. It was possible to use the thresholding technique in this case to solve the equation, but the solutions achieved had missing excited states, which may be a problem for future chemical studies. We also show that excited-state methods that have an eigenvalue equation as the working equation, such as q-sc-EOM, do not have the problems associated with the condition number and could be generally more stable to errors, and therefore, more suitable candidates for excited-state quantum chemistry calculations using quantum computers.
Accurately solving the Schrödinger equation remains a central challenge in computational physics, chemistry, and materials science. Here, we propose an alternative eigenvalue problem based on a system's autocorrelation function, avoiding direct reference to a wave function. In particular, we develop a rigorous approximation framework that enables precise frequency estimation from a finite number of signal samples. Our analysis builds on results involving prolate spheroidal wave functions and yields error bounds that reveal a sharp accuracy transition governed by the observation time and spectral density of the signal. These results are very general and thus carry far. As one important example application, we consider the quantum computation for molecular systems. By combining our spectral method with a quantum subroutine for signal generation, we define quantum prolate diagonalization (QPD)—a hybrid classical-quantum algorithm. QPD simultaneously estimates ground- and excited-state energies within chemical accuracy at the Heisenberg limit. An analysis of different input states demonstrates the robustness of the method, showing that high precision can be retained even under imperfect state preparation.
Eigenproblem arises in a large number of disciplines of sciences and engineering. Combining quantum algorithms to solve linear differential equations, quantum singular value estimation and quantum phase estimation, we propose quantum algorithms to compute the eigenvalues of diagonalizable matrices of two types: matrices that only have real eigenvalues and normal matrices. The quantum algorithms return a quantum state such that the first register stores eigenvalues and the second register stores the corresponding eigenvectors. For normal matrices, the complexity to obtain this quantum state is dominated by the complexity to perform quantum singular value estimation. For the other case, the complexity is determined by the solving of a linear system of differential equations. Under certain conditions (e.g. sparse), the complexities are polylog on the size nnn of the given matrix. If we perform measurements, then we can obtain all the eigenvalues classically. If MMM is sss sparse, then the complexity is O~(sn∥M∥max⁡κ2/ϵ2)\widetilde{O}(sn\|M\|_{\max}\kappa^2/\epsilon^2)O(sn∥M∥max​κ2/ϵ2), where κ\kappaκ is the condition number of the matrix of eigenvectors.
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