Sambit Das

Machine-learned Laplacian-level density functional from exact exchange-correlation potentials and energies

We present NNLap, a machine-learned Laplacian-level exchange-correlation (XC) functional that augments PBE with a neural-network correction depending on the electron density, its gradient, and its Laplacian. The model is trained on exact XC potentials and energies, obtained through inverse density-functional theory (DF...