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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…
physics.chem-ph2024
Non-empirical prediction of the length-dependent ionization potential in molecular chains
Guy Ohad, Michal Hartstein, Tim Gould +2
The ionization potential of molecular chains is well-known to be a tunable nano-scale property that exhibits clear quantum confinement effects. State-of-the-art methods can accurat…