2 papers
physics.chem-ph2025
Foundations of the ionization potential condition for localized electron removal in density functional theory
Guy Ohad, María 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-sci2024
Electronic and Optical Excitations in van der Waals Materials from a Non-Empirical Wannier-Localized Optimally-Tuned Screened Range-Separated Hybrid Functional
María Camarasa-Gómez, Stephen E. Gant, Guy Ohad +3
Accurate prediction of electronic and optical excitations in van der Waals (vdW) materials is a long-standing challenge for density functional theory. The recently proposed Wannier…