Kavli Affiliate: Jeffrey B. Neaton | First 5 Authors: Stephen E. Gant, Stephen E. Gant, , , | Summary: We introduce an automated workflow for generating non-empirical Wannier-localized optimally-tuned screened range-separated hybrid (WOT-SRSH) functionals. WOT-SRSH functionals have been shown to yield highly accurate fundamental band gaps, band structures, and optical spectra for bulk and 2D […]
Continue.. Automated Workflow for Non-Empirical Wannier-Localized Optimal Tuning of Range-Separated Hybrid Functionals