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Iterative Qubit Coupled Cluster Approach with Efficient Screening of Generators.

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A new iterative qubit coupled cluster (QCC) method aims to calculate molecular ground-state energies on quantum computers. It requires specific operator sampling for accurate results, with a new linear-scaling algorithm provided.

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Area of Science:

  • Quantum Computing
  • Computational Chemistry
  • Quantum Algorithms

Background:

  • Noisy intermediate-scale quantum (NISQ) devices present challenges for accurate molecular electronic structure calculations.
  • The qubit coupled cluster (QCC) method is a promising quantum algorithm for electronic structure but requires efficient implementation on NISQ hardware.

Purpose of the Study:

  • To propose and analyze an iterative version of the qubit coupled cluster (QCC) method suitable for NISQ devices.
  • To investigate the conditions for achieving systematic convergence to exact ground-state energies using the iterative QCC approach.

Main Methods:

  • Developed an iterative QCC method involving canonical transformations of the Hamiltonian.
  • Employed constant-size quantum circuits per iteration, trading circuit depth for increased Hamiltonian complexity.
  • Numerically studied the convergence for LiH, H2O, and N2 molecules.

Main Results:

  • The iterative QCC method can systematically approach exact ground-state energies.
  • Accurate convergence is achieved only when QCC ansatz generators are sampled from a specific operator set.
  • An efficient, linear-scaling algorithm for constructing this operator set was developed.

Conclusions:

  • The proposed iterative QCC method offers a viable route for ground-state energy calculations on NISQ hardware.
  • Careful selection of ansatz generators is crucial for the accuracy of the iterative QCC method.
  • The developed algorithm enables scalable construction of necessary operators, facilitating practical application.