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A quantum annealing approach to ionic diffusion in solids.

Keishu Utimula1, Tom Ichibha2, Genki I Prayogo2

  • 1School of Materials Science, JAIST, Asahidai 1-1, Nomi, Ishikawa, 923-1292, Japan. mwkumk1702@icloud.com.

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Summary
This summary is machine-generated.

We developed a quantum annealing framework to calculate the correlation factor in ionic diffusion. This method promises to link microstructural details to macroscopic diffusion coefficients, outperforming current techniques.

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Area of Science:

  • Computational materials science
  • Quantum computation
  • Solid-state physics

Background:

  • Current methods for calculating the correlation factor in ionic diffusion are limited to unrealistic models.
  • Bridging microstructural details from ab initio techniques to macroscopic diffusion coefficients is challenging.

Purpose of the Study:

  • To develop a quantum annealing computation framework for evaluating the correlation factor in ionic diffusion.
  • To enable the connection between microstructural information and macroscopic diffusion properties.

Main Methods:

  • Mapping the ionic diffusion problem to a quantum spin system (Ising Hamiltonian).
  • Utilizing quantum annealing (including D-Wave hybrid solver) and comparing with classical methods (random walk, matrix description).
  • Integrating the framework with ab initio techniques.

Main Results:

  • All computational methods, including simulated and D-Wave quantum annealing, yielded consistent results for the correlation factor.
  • Conventional methods often require computationally infeasible resources.
  • Quantum annealing, despite current limitations, shows potential for superior performance.

Conclusions:

  • The developed quantum annealing framework offers a promising approach to accurately calculate the correlation factor.
  • Future advancements in quantum computing technology will make quantum annealing a powerful tool for materials science, enabling detailed understanding of diffusion processes.
  • This method allows for the investigation of how factors like temperature, pressure, and atomic substitutions influence diffusion coefficients.