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cond-mat.mtrl-sci2025
Automated Workflow for Non-Empirical Wannier-Localized Optimal Tuning of Range-Separated Hybrid Functionals
Stephen E. Gant, Francesco Ricci, Guy Ohad +3
We introduce an automated workflow for generating non-empirical Wannier-localized optimally-tuned screened range-separated hybrid (WOT-SRSH) functionals. WOT-SRSH functionals have…
cond-mat.mtrl-sci2025
Resolving Contradictory Estimates of Band Gaps of Bulk PdSe: A Wannier-Localized Optimally-Tuned Screened Range-Separated Hybrid Density Functional Theory Study
Fred Florio, MarÃa Camarasa-Gómez, Guy Ohad +3
Palladium diselenide (PdSe) -- a layered van der Waals material -- is attracting significant attention for optoelectronics due to the wide tunability of its band gap from the i…