The reliability of hybrid functionals for accurate fundamental and optical gap prediction of bulk solids and surfaces

Documenti analoghi

• Electronic structure and optical properties of halide double perovskites from a Wannier-localized optimally-tuned screened range-separated hybrid functional
  di: Sagredo, Francisca, et al.
  Pubblicazione: (2024)
• Foundations of the ionization potential condition for localized electron removal in density functional theory
  di: Ohad, Guy, et al.
  Pubblicazione: (2025)
• Non-empirical prediction of the length-dependent ionization potential in molecular chains
  di: Ohad, Guy, et al.
  Pubblicazione: (2024)
• "Ensemblization" of density functional theory
  di: Gould, Tim, et al.
  Pubblicazione: (2025)
• State-specific density functionals for excited states from ensembles
  di: Gould, Tim, et al.
  Pubblicazione: (2024)