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Quantum Chemistry on Quantum Computers: A Polynomial-Time Quantum Algorithm for Constructing the Wave Functions of

Kenji Sugisaki1, Satoru Yamamoto1, Shigeaki Nakazawa1

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This study introduces a quantum algorithm for preparing accurate initial wave functions for quantum computing. This method enhances the efficiency of full configuration interaction calculations for molecules.

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Area of Science:

  • Quantum computing
  • Computational chemistry
  • Quantum algorithms

Background:

  • Quantum computers can perform efficient full configuration interaction (FCI) calculations using quantum phase estimation (QPE).
  • QPE success relies on the overlap between initial guess and exact wave functions.
  • Accurate initial wave function preparation is crucial for QPE-based FCI calculations, especially for open-shell molecules.

Purpose of the Study:

  • To propose a novel quantum algorithm for constructing accurate initial guess wave functions.
  • To enable efficient FCI calculations for open-shell molecules using quantum phase estimation.

Main Methods:

  • The algorithm utilizes the addition theorem of angular momentum.
  • It constructs a wave function composed of a single configuration state function.
  • This method is designed for use as an initial guess in QPE-based FCI calculations.

Main Results:

  • The proposed quantum algorithm prepares wave functions with a large number of Slater determinants.
  • It achieves this using only a polynomial number of quantum operations.
  • This significantly improves the efficiency of generating initial guess wave functions.

Conclusions:

  • The developed quantum algorithm provides an efficient route to accurate initial wave functions for QPE-based FCI calculations.
  • It addresses the critical need for high-overlap wave functions in quantum chemical simulations.
  • This work advances the application of quantum computing in computational chemistry for complex molecular systems.