Speaker
Description
DFT+U is a simple and powerful tool to model systems containing partially-filled manifolds of localized states. Conceptual and practical methods to determine U ab initio have been introduced long ago, based either on the constrained random-phase approximation or on linear-response theory. However, these approaches are often overlooked due to their cost or complexity. Here, we introduce a computationally efficient approach to determine U, hitherto obtained from the difference between bare and self-consistent inverse electronic susceptibilities evaluated from supercell calculations. By recasting these calculations in the language of density-functional perturbation theory we remove the need of supercells, and allow for a fully automated determination of susceptibilities and Hubbard parameters.
