[26a-E104-1~11] 15.7 Crystal characterization, impurities and crystal defects

[26a-E104-7] Quantum annealing applied to ionic diffusion analysis

Keishu Utimula¹, Tom Ichibha², Kenta Hongo³, Kousuke Nakano^5,4, 〇Ryo Maezono⁴ (1.JAIST, Mater. Sci., 2.Oakridge Ntnl. Lab., 3.JAIST, RCACI, 4.JAIST, Info. Sci., 5.SISSA)

Keywords:Quantum annealing, Ionic diffusion, Ab initio simulation

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.