Kavli Affiliate: Jeffrey B. Neaton | First 5 Authors: Francisca Sagredo, María Camarasa-Gómez, Francesco Ricci, Aurélie Champagne, Leeor Kronik | Summary: Hybrid functionals have been considered insufficiently reliable for the prediction of band gaps in solids and surfaces. We revisit this issue with a new generation of optimally-tuned range-separated hybrid functionals, focusing on the reconstructed […]
Continue.. The reliability of hybrid functionals for accurate fundamental and optical gap prediction of bulk solids and surfaces