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  • Open Access

Quantum-selected configuration interaction with time-evolved state

Mathias Mikkelsen* and Yuya O. Nakagawa

  • QunaSys Inc., Aqua Hakusan Building 9F, 1-13-7 Hakusan, Bunkyo, Tokyo 113-0001, Japan

  • *Contact author: mathias@qunasys.com
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Phys. Rev. Research 7, 043043 – Published 14 October, 2025

DOI: https://doi.org/10.1103/75pv-hbrx

Abstract

Quantum-selected configuration interaction (QSCI) utilizes an input quantum state on a quantum device to select important bases (electron configurations in quantum chemistry) that define a subspace in which to diagonalize a target Hamiltonian, i.e., perform selected configuration interaction, on classical computers. Previous proposals for preparing a good input state, which is crucial for the quality of QSCI, based on optimization of quantum circuits may suffer from optimization difficulty and require many runs of the quantum device. Here, we propose using a time-evolved state by the target Hamiltonian (for some initial state) as an input of QSCI. Our proposal is based on the intuition that the time evolution by the Hamiltonian creates electron excitations of various orders when applied to the initial state. We numerically investigate the accuracy of the energy obtained by the proposed method for quantum chemistry Hamiltonians describing electronic states of small molecules. Numerical results reveal that our method can yield sufficiently accurate ground-state energies for the investigated molecules. Systematic analysis when increasing the number of qubits in a hydrogen chain shows that the subspace size required for sufficiently accurate results is reasonable at system sizes that cannot be solved by naive classical diagonalization. Our proposal provides a systematic and optimization-free method to prepare the input state of QSCI and could contribute to practical applications of quantum computers in quantum chemistry calculations.

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Phys. Rev. Research 7, 043043– Published 14 October, 2025
  • Received 14 February 2025
  • Accepted 12 September 2025
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Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

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