[16p-K505-1~17] 23.1 Joint Session N "Informatics"

2:15 PM - 2:30 PM JST(5:15 AM - 5:30 AM UTC)

[16p-K505-6] Topological Data Analysis of Ion Dynamics in Solid Electrolyte

〇Kazuto Akagi¹ (1.AIMR, Tohoku Univ.)

Keywords:

topological data analysis,solid electrolyte,molecular dynamics simulation

As an attempt to extract useful information from large-scale and complex MD simulation data, we employed topological data analysis (TDA) using persistent homology to investigate the concerted motion of Li ions in high-temperature Li₂O. By inverse analysis of the information contained in persistence diagrams (2D data recording the creation and annihilation of "holes" from 3N-dimensional atomic coordinate data), the picture of billiard-like movement of multiple ions in real space was successfully captured.