Fig. 1: Electrical response of the RPBE-D3 bulk water.
From: Machine learning interatomic potential can infer electrical response
a compares the Born effective charge tensors (Z*) computed from DFT and predicted using the LES method. The CACE-LR was trained on the energies and forces of the RPBE-D3 bulk water dataset28. The main panels compare the diagonal elements of BEC (\({Z}_{\alpha \alpha }^{* }\)), and the insets show the off-diagonal elements (\({Z}_{\alpha \beta }^{* }\) with α ≠ β). The left panel (no PBC) corresponds to the LES BECs calculated assuming no periodic boundary condition using Eq. (8), and the right panel (PBC) shows PBC obtained using the generalized polarization form in Eqs. (9) and (10). b shows the infrared (IR) absorption spectra of bulk liquid water in the absence of an external field (black line) and under varying external field intensities (colored lines) as indicated in the legend. The experimental IR spectrum in the absence of an external field42 (gray shading) is included for reference.
