3 papers
physics.chem-ph2025
Disentangling Cation-Polyanion Coupling in Solid Electrolytes: Which Anion Motion Dominates Cation Transport?
Ke Li, Jitai Yang, Yu Zhai +1
Lithium and sodium solid electrolytes feature polyanion frameworks and highly mobile cations. Understanding and quantifying the impact of polyanion dynamics on cations will help us…
physics.chem-ph2024
A Rotational/Roto-translational Constraint Method for Condensed Matter
Jitai Yang, Ke Li, Jia Liu +2
In condensed matter physics, particularly in perovskite materials, the rotational motion of molecules and ions is associated with important issues such as ion conduction mechanism.…
physics.chem-ph2023
A Machine Learning Approach Based on Range Corrected Deep Potential Model for Efficient Vibrational Frequency Computation
Jitai Yang, Yang Cong, You Li +1
As an ensemble average result, vibrational spectrum simulation can be time-consuming with high accuracy methods. We present a machine learning approach based on the range-corrected…