- Open Access
Error-mitigated nonorthogonal quantum eigensolver via shadow tomography
Phys. Rev. Research 8, 013268 – Published 10 March, 2026
DOI: https://doi.org/10.1103/7c5b-3v56
Abstract
We present a shadow-tomography-enhanced nonorthogonal quantum eigensolver (NOQE) for more efficient and accurate electronic structure calculations on near-term quantum devices. By integrating shadow tomography into the NOQE, the measurement cost scales linearly rather than quadratically with the number of reference states, while also reducing the required qubits and circuit depth by half. This approach enables extraction of all matrix elements via randomized measurements and classical postprocessing. We analyze its sample complexity and show that, for small systems, it remains constant in the high-precision regime, while for larger systems, it scales linearly with the system size. We further apply shadow-based error mitigation to suppress noise-induced bias without increasing quantum resources. Demonstrations on the hydrogen molecule in the strongly correlated regime achieve chemical accuracy under realistic noise, showing that our method is both resource-efficient and noise-resilient for practical quantum chemistry simulations in the near term.
Physics Subject Headings (PhySH)
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References (65)
- S. McArdle, S. Endo, A. Aspuru-Guzik, S. C. Benjamin, and X. Yuan, Quantum computational chemistry, Rev. Mod. Phys. 92, 015003 (2020).
- M. Cerezo, A. Arrasmith, R. Babbush, S. C. Benjamin, S. Endo, K. Fujii, J. R. McClean, K. Mitarai, X. Yuan, L. Cincio, et al., Variational quantum algorithms, Nat. Rev. Phys. 3, 625 (2021).
- J. Tilly, H. Chen, S. Cao, D. Picozzi, K. Setia, Y. Li, E. Grant, L. Wossnig, I. Rungger, G. H. Booth, et al., The variational quantum eigensolver: A review of methods and best practices, Phys. Rep. 986, 1 (2022).
- M. Larocca, S. Thanasilp, S. Wang, K. Sharma, J. Biamonte, P. J. Coles, L. Cincio, J. R. McClean, Z. Holmes, and M. Cerezo, A review of barren plateaus in variational quantum computing, Nat. Rev. Phys. 7, 174 (2025).
- A. Y. Kitaev, Quantum measurements and the Abelian stabilizer problem, arXiv:quant-ph/9511026.
- D. S. Abrams and S. Lloyd, Simulation of many-body Fermi systems on a universal quantum computer, Phys. Rev. Lett. 79, 2586 (1997).
- U. Baek, D. Hait, J. Shee, O. Leimkuhler, W. J. Huggins, T. F. Stetina, M. Head-Gordon, and K. B. Whaley, Say no to optimization: A nonorthogonal quantum eigensolver, PRX Quantum 4, 030307 (2023).
- G. W. Pratt Jr., Unrestricted Hartree-Fock method, Phys. Rev. 102, 1303 (1956).
- B. Ghojogh, F. Karray, and M. Crowley, Eigenvalue and generalized eigenvalue problems: Tutorial, arXiv:1903.11240.
- B. O’Gorman, W. J. Huggins, E. G. Rieffel, and K. B. Whaley, Generalized swap networks for near-term quantum computing, arXiv:1905.05118.
- V. Verteletskyi, T.-C. Yen, and A. F. Izmaylov, Measurement optimization in the variational quantum eigensolver using a minimum clique cover, J. Chem. Phys. 152, 124114 (2020).
- N. C. Rubin, R. Babbush, and J. McClean, Application of fermionic marginal constraints to hybrid quantum algorithms, New J. Phys. 20, 053020 (2018).
- W. J. Huggins, J. R. McClean, N. C. Rubin, Z. Jiang, N. Wiebe, K. B. Whaley, and R. Babbush, Efficient and noise resilient measurements for quantum chemistry on near-term quantum computers, npj Quantum Inf. 7, 23 (2021).
- W. van Dam, H. Liu, G. H. Low, A. Paetznick, A. Paz, M. Silva, A. Sundaram, K. Svore, and M. Troyer, End-to-end quantum simulation of a chemical system, arXiv:2409.05835.
- H.-Y. Huang, R. Kueng, and J. Preskill, Predicting many properties of a quantum system from very few measurements, Nat. Phys. 16, 1050 (2020).
- A. Seif, Z.-P. Cian, S. Zhou, S. Chen, and L. Jiang, Shadow distillation: Quantum error mitigation with classical shadows for near-term quantum processors, PRX Quantum 4, 010303 (2023).
- K. Kanno, M. Kohda, R. Imai, S. Koh, K. Mitarai, W. Mizukami, and Y. O. Nakagawa, Quantum-selected configuration interaction: Classical diagonalization of Hamiltonians in subspaces selected by quantum computers, arXiv:2302.11320.
- R. M. Parrish and P. L. McMahon, Quantum filter diagonalization: Quantum eigendecomposition without full quantum phase estimation, arXiv:1909.08925.
- C. L. Cortes and S. K. Gray, Quantum Krylov subspace algorithms for ground-and excited-state energy estimation, Phys. Rev. A 105, 022417 (2022).
- S. Piccinelli, A. Baiardi, M. Rossmannek, A. C. Vazquez, F. Tacchino, S. Mensa, E. Altamura, A. Alavi, M. Motta, J. Robledo-Moreno, et al., Quantum chemistry with provable convergence via randomized sample-based quantum diagonalization, arXiv:2508.02578.
- J. Robledo-Moreno, M. Motta, H. Haas, A. Javadi-Abhari, P. Jurcevic, W. Kirby, S. Martiel, K. Sharma, S. Sharma, T. Shirakawa, et al., Chemistry beyond the scale of exact diagonalization on a quantum-centric supercomputer, Sci. Adv. 11, eadu9991 (2025).
- Quantinuum, Quantinuum System Model H2, 2024, https://www.quantinuum.com/products-solutions/quantinuum-systems/system-model-h2, accessed 21 November 2024.
- W. J. Huggins, J. Lee, U. Baek, B. O’Gorman, and K. B. Whaley, A non-orthogonal variational quantum eigensolver, New J. Phys. 22, 073009 (2020).
- M. Motta, E. Ye, J. R. McClean, Z. Li, A. J. Minnich, R. Babbush, and G. K. Chan, Low rank representations for quantum simulation of electronic structure, npj Quantum Inf. 7, 83 (2021).
- A. Bonfiglioli and R. Fulci, Topics in Noncommutative Algebra: The Theorem of Campbell, Baker, Hausdorff and Dynkin, Lecture Notes in Mathematics (Springer, Heidelberg, Germany, 2011), Vol. 2034.
- G. W. Stewart, Pertubation bounds for the definite generalized eigenvalue problem, Linear Algebra Appl. 23, 69 (1979).
- R. Mathias and C.-K. Li, The definite generalized eigenvalue problem: A new perturbation theory, Manchester Centre Computational Mathematics, NAREP, 2004.
- E. N. Epperly, L. Lin, and Y. Nakatsukasa, A theory of quantum subspace diagonalization, SIAM J. Matrix Anal. Appl. 43, 1263 (2022).
- G. Lee, D. Lee, and J. Huh, Sampling error analysis in quantum Krylov subspace diagonalization, Quantum 8, 1477 (2024).
- S. Kotz and N. L. Johnson, Breakthroughs in Statistics Volume I: Foundations and Basic Theory, Springer Series in Statistics (Springer-Verlag, Berlin, Germany, 2012).
- D. Grier, H. Pashayan, and L. Schaeffer, Sample-optimal classical shadows for pure states, Quantum 8, 1373 (2024).
- S. Aaronson and D. Gottesman, Improved simulation of stabilizer circuits, Phys. Rev. A 70, 052328 (2004).
- C. Bertoni, J. Haferkamp, M. Hinsche, M. Ioannou, J. Eisert, and H. Pashayan, Shallow shadows: Expectation estimation using low-depth random Clifford circuits, Phys. Rev. Lett. 133, 020602 (2024).
- T. Schuster, J. Haferkamp, and H.-Y. Huang, Random unitaries in extremely low depth, Science 389, 92 (2025).
- Y. Zhang, P. Lewalle, and K. B. Whaley, Solving -SAT problems with generalized quantum measurement, npj Quantum Inf. 11, 170 (2025).
- P. Lewalle, Y. Zhang, and K. B. Whaley, Optimal Zeno dragging for quantum control: A shortcut to Zeno with action-based scheduling optimization, PRX Quantum 5, 020366 (2024).
- Z. Cai, R. Babbush, S. C. Benjamin, S. Endo, W. J. Huggins, Y. Li, J. R. McClean, and T. E. O’Brien, Quantum error mitigation, Rev. Mod. Phys. 95, 045005 (2023).
- W. J. Huggins, S. McArdle, T. E. O’Brien, J. Lee, N. C. Rubin, S. Boixo, K. B. Whaley, R. Babbush, and J. R. McClean, Virtual distillation for quantum error mitigation, Phys. Rev. X 11, 041036 (2021).
- B. Koczor, Exponential error suppression for near-term quantum devices, Phys. Rev. X 11, 031057 (2021).
- A. Zhao and A. Miyake, Group-theoretic error mitigation enabled by classical shadows and symmetries, npj Quantum Inf. 10, 57 (2024).
- H.-Y. Hu, R. LaRose, Y.-Z. You, E. Rieffel, and Z. Wang, Logical shadow tomography: Efficient estimation of error-mitigated observables, arXiv:2203.07263.
- H. Jnane, J. Steinberg, Z. Cai, H. C. Nguyen, and B. Koczor, Quantum error mitigated classical shadows, PRX Quantum 5, 010324 (2024).
- H. Ren, Y. Zhang, Z. Zheng, C. Ying, L. Xu, M. Rahmani, and K. B. Whaley, Error mitigated metasurface-based randomized measurement schemes, Phys. Rev. Res. 6, 033310 (2024).
- H.-Y. Hu, A. Gu, S. Majumder, H. Ren, Y. Zhang, D. S. Wang, Y.-Z. You, Z. Minev, S. F. Yelin, and A. Seif, Demonstration of robust and efficient quantum property learning with shallow shadows, Nat. Commun. 16, 2943 (2025).
- C. A. Coulson and I. Fischer, XXXIV. Notes on the molecular orbital treatment of the hydrogen molecule, London Edinburgh Dublin Philos. Mag. J. Sci. 40, 386 (1949).
- W. J. Hehre, R. F. Stewart, and J. A. Pople, Self-consistent molecular-orbital methods. I. Use of Gaussian expansions of Slater-type atomic orbitals, J. Chem. Phys. 51, 2657 (1969).
- Wikipedia, Computational Chemistry, 2024, accessed 24 November 2024.
- J. Preskill, Quantum computing in the NISQ era and beyond, Quantum 2, 79 (2018).
- M. A. Nielsen and I. L. Chuang, Quantum Computation and Quantum Information (Cambridge University Press, Cambridge, UK, 2010).
- S. Endo, S. C. Benjamin, and Y. Li, Practical quantum error mitigation for near-future applications, Phys. Rev. X 8, 031027 (2018).
- J. Cheng, Z. Liang, R. Yang, H. Ren, Y. Shi, T. Li, and X. Qian, Fidelity estimator, randomized benchmarking and ZNE for quantum pulses, arXiv:2305.12597.
- R. LaRose, A. Mari, N. Shammah, P. Karalekas, and W. Zeng, Mitiq: A software package for error mitigation on near-term quantum computers (2020), https://github.com/unitaryfund/mitiq.
- W. J. Huggins, K. Wan, J. McClean, T. E. O’Brien, N. Wiebe, and R. Babbush, Nearly optimal quantum algorithm for estimating multiple expectation values, Phys. Rev. Lett. 129, 240501 (2022).
- A. Gilyén, S. Arunachalam, and N. Wiebe, Optimizing quantum optimization algorithms via faster quantum gradient computation, in Proceedings of the 30th Annual ACM-SIAM Symposium on Discrete Algorithms, edited by Timothy M. Chan (, San Diego, CA, 2019), pp. 1425–1444.
- N. Yoshioka, H. Hakoshima, Y. Matsuzaki, Y. Tokunaga, Y. Suzuki, and S. Endo, Generalized quantum subspace expansion, Phys. Rev. Lett. 129, 020502 (2022).
- H. Ren, Data of “Error-mitigated nonorthogonal quantum eigensolver via shadow tomography”, GitHub (2025), https://github.com/whaley-group-berkeley/Data-EM-NOQE-via-Shadow-Tomography.
- J. A. Smolin and D. P. DiVincenzo, Five two-bit quantum gates are sufficient to implement the quantum Fredkin gate, Phys. Rev. A 53, 2855 (1996).
- P. M. Q. Cruz and B. Murta, Shallow unitary decompositions of quantum Fredkin and Toffoli gates for connectivity-aware equivalent circuit averaging, APL Quantum 1, 016105 (2024).
- A. Aavadi-Abhari, M. Treinish, K. Krsulich, C. J. Wood, J. Lishman, J. Gacon, S. Martiel, P. D. Nation, L. S. Bishop, A. W. Cross, B. R. Johnson, and J. M. Gambetta, Quantum computing with Qiskit, arXiv:2405.08810.
- D. C. McKay, C. J. Wood, S. Sheldon, J. M. Chow, and J. M. Gambetta, Efficient gates for quantum computing, Phys. Rev. A 96, 022330 (2017).
- Z. Liang, J. Cheng, Z. Song, H. Ren, R. Yang, K. Liu, P. Kogge, T. Li, Y. Ding, and Y. Shi, Towards advantages of parameterized quantum pulses, arXiv:2304.09253.
- J. Cheng, Y. Zhu, Y. Zhou, H. Ren, Z. Song, and Z. Liang, EPOC: A novel pulse generation framework incorporating advanced synthesis techniques for quantum circuits, arXiv:2405.03804.
- R. Vershynin, Spectral norm of products of random and deterministic matrices, Probab. Theory Relat. Fields 150, 471 (2011).
- H. Ren and Y. Li, Modeling quantum devices and the reconstruction of physics in practical systems, Phys. Rev. Lett. 123, 140405 (2019).
- R. Shaffer, H. Ren, E. Dyrenkova, C. G. Yale, D. S. Lobser, A. D. Burch, M. N. Chow, M. C. Revelle, S. M. Clark, and H. Häffner, Sample-efficient verification of continuously-parameterized quantum gates for small quantum processors, Quantum 7, 997 (2023).