Fig. 3: Ionic transport properties of the partially ionic liquid water at 2 g/cm3 and 2000 K.
From: Machine learning interatomic potential can infer electrical response
a shows the current-current correlation functions C(t) computed using either time-dependent Born effective charge tensors Z*(t) or fixed normal charges. b plots the corresponding time integrals for estimating the ionic electrical conductivity σ. In a and b, the DFT molecular dynamics results are from ref. 51. c illustrates the time-dependent charge displacement from CACE-LR molecular dynamics simulations under constant external electric fields with the specified intensities. The colored lines show the displacements along the direction of the applied field, and gray lines show the displacements along the other orthogonal directions.
