Pseudo-hybrid density functional ACBN0 for Hubbard U correction in a numeric atom-centered orbital basis
The study presents a new pseudo-hybrid density functional, ACBN0, implemented using a numeric atom-centered orbital basis within FHI-aims. This method improves accuracy for materials like metal oxides by treating double-counting errors better than standard functionals (PBE/SCAN). The fully localized limit (FLL) version achieved band gap errors comparable to the HSE06 functional.