Drude, Where's My Charge? End-to-End Learning of Polarizable Drude Force Fields for Polymer Electrolytes
The paper introduces AutoDrude, a differentiable framework that parametrizes polarizable Drude force fields directly from DFT data without empirical tuning, demonstrating that while charge scaling can match ionic conductivity, explicit polarization is essential for accurately capturing the concentration dependence of cation transport in PEO-LiTFSI polymer electrolytes.