First-principles Hubbard

First-principles Hubbard
First-principles Hubbard parameters with automated and reproducible workflows

arXiv:2503.01590v1 Announce Type: new
Abstract: We introduce an automated, flexible framework (aiida-hubbard) to self-consistently calculate Hubbard $U$ and $V$ parameters from first-principles. By leveraging density-functional perturbation theory, the computation of the Hubbard parameters is effic…