Calculating the ground-state energy of benzene under spatial deformations with noisy quantum computing

Wassil Sennane, Jean-Philip Piquemal, and Marko J. Rančić
Phys. Rev. A 107, 012416 – Published 11 January 2023

Abstract

In this paper we calculate the ground-state energy of benzene under spatial deformations by using the variational quantum eigensolver. The primary goal of the study is to estimate the feasibility of using quantum computing Ansätze on near-term devices to solve problems with a large number of orbitals in regions where classical methods are known to fail. Furthermore, by combining our advanced simulation platform with real quantum computers, we provide an analysis of how the noise, inherent to quantum computers, affects the results. At the center of our study are the hardware efficient and quantum unitary coupled-cluster (QUCC) Ansätze. First, we find that the hardware efficient Ansatz has the potential to outperform mean-field methods for extreme deformations of benzene. However, key problems remain at equilibrium, preventing real chemical application. Moreover, the hardware efficient Ansatz yields results that strongly depend on the initial guess of parameters (in both noisy and noiseless cases) and optimization issues have a higher impact on their convergence than noise. This is confirmed by comparison with real quantum computing demonstrations. On the other hand, the QUCC Ansatz alternative exhibits deeper circuits. Therefore, noise effects increase and are so extreme that the method never outperform mean-field theories. Our dual simulator, (8–16)-qubit QPU computations of QUCC Ansatz appears to be much more sensitive to hardware noise than shot noise, which further indicates where the noise-reduction efforts should be directed. Finally, the study shows that the QUCC method better captures the physics of the system as the QUCC method can be utilized together with the Hückel approximation. We discussed how going beyond this approximation sharply increases the optimization complexity of such a difficult problem.

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  • Received 8 April 2022
  • Revised 8 November 2022
  • Accepted 16 December 2022

DOI:https://doi.org/10.1103/PhysRevA.107.012416

©2023 American Physical Society

Physics Subject Headings (PhySH)

Quantum Information, Science & Technology

Authors & Affiliations

Wassil Sennane1,*, Jean-Philip Piquemal2,†, and Marko J. Rančić1,‡

  • 1TotalEnergies, Tour Coupole, La Défense, 2 Pl. de la Coupole-Jean Millier, 92400 Courbevoie, France
  • 2Laboratoire de Chimie Théorique, UMR No. 7616, CNRS, Sorbonne Université, 75052 Paris, France

  • *wassil.sennane@totalenergies.com
  • jean-philip.piquemal@sorbonne-universite.fr
  • marko.rancic@totalenergies.com

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Issue

Vol. 107, Iss. 1 — January 2023

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