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Solvent Distribution Effects on Quantum Chemical Calculations with Quantum Computers.

Yuichiro Yoshida1, Wataru Mizukami1,2, Norio Yoshida3,4

  • 1Center for Quantum Information and Quantum Biology, Osaka University, 1-2 Machikaneyama, Toyonaka, Osaka 560-0043, Japan.

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We introduce 3D-RISM-VQE, a novel quantum-classical hybrid method. This approach accurately models solvent effects, showing quantum computations in solution are as efficient as in the gas phase.

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Area of Science:

  • Computational chemistry
  • Quantum computing
  • Physical chemistry

Background:

  • Accurately modeling solvent effects is crucial for understanding chemical processes.
  • Quantum-classical hybrid methods offer a path to tackle complex molecular systems.

Purpose of the Study:

  • To develop and apply a novel quantum-classical hybrid method (3D-RISM-VQE) for incorporating solvent distribution effects.
  • To evaluate the efficiency of quantum computations in solution compared to gas-phase calculations.

Main Methods:

  • Combined three-dimensional reference interaction site model self-consistent field (3D-RISM-SCF) theory with the variational quantum eigensolver (VQE).
  • Employed an analytical treatment of solvent distribution to avoid statistical sampling errors.
  • Applied the method to calculate molecular properties and analyze solvent effects on quantum calculation efficiency.

Main Results:

  • Successfully computed spatial distribution functions, potential and Helmholtz energy curves for NaCl, and analyzed energy components for H2O and NH4+.
  • Quantified the impact of solvent effects on the efficiency of quantum chemical calculations using L1-norms of molecular electronic Hamiltonians.
  • Demonstrated that quantum computation efficiency in solution is comparable to gas-phase calculations.

Conclusions:

  • The 3D-RISM-VQE method provides an accurate and efficient way to include solvent effects in quantum-classical hybrid computations.
  • Solvent effects do not significantly diminish the efficiency of quantum chemical calculations performed on quantum computers.
  • This work paves the way for more reliable quantum simulations of chemical systems in solution.