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Moments-based improved quantum computation of the electric dipole moment of molecular systems

Michael A. Jones1,2,*, Harish J. Vallury1,3, Manolo C. Per2,4, Harry M. Quiney1, and Lloyd C. L. Hollenberg1,2

  • *Contact author: michjones@unimelb.edu.au
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Phys. Rev. Applied 25, 054001 – Published 1 May, 2026

DOI: https://doi.org/10.1103/y4nq-kcw1

Abstract

With rapid progress being made in the development of platforms for quantum computation, there has been considerable interest in whether present-day and near-term devices can be used to solve problems of relevance. A commonly cited application area is the domain of quantum chemistry. While most experimental demonstrations of quantum chemical calculations on quantum devices have focused on the ground-state electronic energy of the system, other properties of the ground state, such as the electric dipole moment, are also of interest. Here, we employ the quantum-computed-moments method, based on the Lanczos cluster expansion, to estimate the dipole moment of the water molecule on an IBM Quantum superconducting quantum device. The noise-mitigated results agree with full-configuration-interaction calculations to within 0.03±0.007 D (2%±0.5%), compared with direct expectation-value determination (i.e., variational quantum eigensolver, VQE) with errors of the order of 0.07 D (5%), even when the VQE calculation is performed without noise. This demonstrates that moments-based energy-estimation techniques can be adapted to noise-robust evaluation of nonenergetic ground-state properties of chemical systems. We emphasize that the dipole moment is chosen as an example of such a property, but the method applies to any property determined by one- or two-body interactions.

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Phys. Rev. Applied 25, 054001– Published 1 May, 2026
  • Received 16 October 2025
  • Revised 15 February 2026
  • Accepted 19 March 2026
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