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SHARC-VQE: Simplified Hamiltonian approach with refinement and correction enabled variational quantum eigensolver for

Harshdeep Singh1, Sonjoy Majumder2, Sabyashachi Mishra3

  • 1Center of Computational and Data Sciences, Indian Institute of Technology, Kharagpur, India.

The Journal of Chemical Physics
|March 19, 2025
PubMed
Summary
This summary is machine-generated.

This study introduces the Simplified Hamiltonian Approximation, Refinement, and Correction-VQE (SHARC-VQE) method to accelerate quantum chemistry simulations. SHARC-VQE enhances the efficiency and accuracy of variational quantum eigensolvers by reducing computational costs and mitigating noise.

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Area of Science:

  • Quantum computing applications in quantum chemistry.
  • Development of novel algorithms for molecular simulations.

Background:

  • Quantum computing simulates electronic structure and molecular properties.
  • Fermionic to qubit Hamiltonian transformation yields Pauli strings.
  • Evaluating expectation values of Pauli strings is a bottleneck for variational quantum eigensolvers (VQEs).

Purpose of the Study:

  • Introduce a novel method to enhance VQE efficiency in quantum chemistry.
  • Leverage additive properties of qubit Hamiltonians for computational gains.
  • Improve accuracy and reliability of quantum simulations.

Main Methods:

  • Developed the Simplified Hamiltonian Approximation, Refinement, and Correction-VQE (SHARC-VQE) method.
  • Partitioned the molecular Hamiltonian into an easily executable partial Hamiltonian and a less significant correction term.
  • Approximated the correction term and added it to the partial Hamiltonian.

Main Results:

  • Significantly reduced computational costs for molecular simulations.
  • Reduced single energy measurement cost from O(N^4ε^2) to O(1ε^2) and overall VQE cost from O(N^7ε^2) to O(N^3ε^2).
  • Decreased measurement errors from 20%-40% to 5%-10% without additional error correction.
  • Demonstrated SHARC-VQE as an effective initialization technique for VQEs.

Conclusions:

  • SHARC-VQE method substantially improves VQE efficiency for quantum chemistry.
  • Enhanced accuracy and reliability of quantum simulations through noise mitigation.
  • Overcame computational challenges in quantum molecular simulations.