Fig. 2: Two possible workflows for performing Koopmans spectral functional calculations.
From: Predicting electronic screening for fast Koopmans spectral functional calculations
The screening parameters can either be computed ab initio (upper pathway) or by an ML model based on the orbital densities ni(r) and the total density ρ(r) via a rotationally- and translationally-invariant power spectrum descriptor (lower pathway).
