3 papers
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…
physics.chem-ph2025
Foundations of the ionization potential condition for localized electron removal in density functional theory
Guy Ohad, MarÃa Camarasa-Gómez, Jeffrey B. Neaton +3
Optimal tuning of functional parameters in density functional theory approximations, based on enforcing the ionization potential theorem, has emerged as the method of choice for th…
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…