[15a-D411-1~11] 15.7 Crystal characterization, impurities and crystal defects

[15a-D411-7] [Highlight]Quantum annealing to evaluate correlation factor in ionic diffusion

〇Ryo Maezono³, Utimula Keishu¹, Ichibha Tom², Kenta Hongo^3,4,5, Kousuke Nakano³ (1.Mater. Sci., JAIST, 2.Oakridge Ntnl Lab., 3.Info. Sci., JAIST, 4.NIMS, 5.PRESTO)

Keywords:Quantum annealing, ionic diffusion, correlation factor

Even we got a probability network for an ion hopping on a crystal structure, macroscopic diffusion constants cannot be predicted without evaluations of correlation factors those count up complicated multiple scattering processes. This has limited the evaluations made only for simple toy models. We developed a scheme to achieve the evaluation in direct manner using quantum annealing technique, which enables such ab initio analysis to control diffusion constants by applying heat and pressure on materials. The scheme has been confirmed to give correct predictions for the toy models which are known by literatures, giving the confidence for further applications beyond the toy models.