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Linear-Scaling Quantum Circuits for Computational Chemistry.

Ilias Magoulas1, Francesco A Evangelista1

  • 1Department of Chemistry and Cherry Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, United States.

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We developed more efficient quantum circuits for studying molecular systems. These new approximations significantly reduce the number of quantum operations (CNOTs) required, making complex quantum chemistry calculations more feasible with minimal impact on accuracy.

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Area of Science:

  • Quantum computing
  • Computational chemistry
  • Quantum algorithms

Background:

  • Previous work established compact, CNOT-efficient quantum circuits for Fermionic and qubit excitations.
  • Further optimization of these circuits is crucial for reducing computational overhead in quantum simulations.

Purpose of the Study:

  • To present approximations of existing quantum circuits that further minimize CNOT gate counts.
  • To evaluate the impact of these approximations on computational efficiency and accuracy.

Main Methods:

  • Development of approximated quantum circuits based on prior designs.
  • Utilization of the selected projective quantum eigensolver approach for numerical validation.
  • Comparison of CNOT counts and energy accuracy with the parent implementation.

Main Results:

  • Achieved up to a 4-fold reduction in CNOT counts through circuit approximations.
  • Demonstrated negligible loss in accuracy for calculated energies.
  • Observed essentially negligible symmetry breaking in the approximated circuits.

Conclusions:

  • The presented circuit approximations offer a significant improvement in CNOT efficiency for quantum simulations.
  • These optimized circuits maintain high accuracy, making them promising for practical quantum chemistry applications.
  • The reduced CNOT count enhances the feasibility of applying these methods to larger and more complex molecular systems.