Preprint
Sep 2026
When Is Molecular-Dynamics-Predicted Ionic Conductivity Reliable in Solid Electrolytes?
Molecular dynamics is widely used to predict ionic conductivity in solid electrolytes, but the reliability of these predictions is often difficult to assess. Our analysis identifies finite trajectory length, limited cell size, and insufficient sampling as intrinsic limitations of finite atomistic ion-transport calculat...
Yi-Wei You, Shao-Fei Chen, Zhi-Feng Wu et al.
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