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Constrained Nuclear-Electronic Orbital Theory for Quantum Computation.

Tanner Culpitt1, Zehua Chen1, Fabijan Pavošević2

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Quantum computing advances computational chemistry by simulating nuclear quantum effects. New methods within the constrained nuclear-electronic orbital (CNEO) framework accurately model molecular properties and entanglement.

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Area of Science:

  • Quantum computing
  • Computational chemistry
  • Theoretical chemistry

Background:

  • Quantum computing offers advanced algorithms for computational chemistry, especially for modeling correlated methods.
  • The constrained nuclear-electronic orbital (CNEO) framework allows simulations of nuclear quantum effects while maintaining molecular structure.

Purpose of the Study:

  • To develop and implement correlated wave function methods within the CNEO framework.
  • To apply these methods to hydrogen isotopologues for calculating molecular properties and entropies.

Main Methods:

  • Implementation of CNEO full configuration interaction (CNEO-FCI) and CNEO unitary coupled-cluster with singles and doubles (CNEO-UCCSD).
  • Utilizing the variational quantum eigensolver algorithm to solve CNEO-UCCSD.
  • Application to H2, HD, and D2 isotopologues.

Main Results:

  • CNEO-UCCSD results closely match CNEO-FCI, capturing over 99% of correlation energy.
  • Accurate prediction of equilibrium geometries and harmonic vibrational frequencies.
  • Observed strong correlation between energy/entropy differences and bond length, indicating quantum entanglement's role in dissociation.

Conclusions:

  • Demonstrated the feasibility of CNEO-based quantum algorithms for nuclear quantum effects.
  • Established a foundation for future quantum simulations of multicomponent systems.
  • Highlighted the significance of quantum entanglement in molecular dissociation processes.