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A Simple Method for Seniority-Zero Quantum State Preparation.

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Area of Science:

  • Quantum computing
  • Quantum chemistry
  • Computational physics

Background:

  • Quantum phase estimation (QPE) is a key quantum algorithm for electronic structure calculations.
  • Preparing accurate initial states for QPE, especially for strongly correlated systems, requires deep quantum circuits or complex optimization.
  • Orbital-optimized paired coupled cluster doubles (oo-pCCD) can capture static correlation in singlet states.

Purpose of the Study:

  • To develop a more efficient method for preparing high-fidelity initial states for QPE.
  • To reduce the complexity of quantum circuits required for state preparation in quantum chemistry simulations.

Main Methods:

  • Investigated the equivalence of pCCD and UpCCD in specific limits.
  • Substituted leading oo-pCCD amplitudes into the UpCCD ansatz.
  • Applied the method to models of multiple-bond dissociation and 1D Hubbard models.

Main Results:

  • Demonstrated that oo-pCCD amplitudes enable the preparation of high-fidelity singlet states.
  • Achieved this state preparation using very shallow quantum circuits.
  • Showed the method's effectiveness for ethene, ethyne, dinitrogen, and 1D Hubbard models.

Conclusions:

  • The proposed method offers an efficient route to approximate singlet state preparation for QPE.
  • This approach simplifies the initial state preparation for quantum computational chemistry.
  • The technique is expected to be broadly applicable to QPE and related quantum algorithms.