2 papers
cond-mat.mtrl-sci2026
RS-CIDER: A non-local machine learning model for approximating screened hybrid functionals
Zhuotao Jin, Mohamed S. Abdallah, Boris Kozinsky +1
Screened hybrid functionals such as HSE06 improve the description of band gaps, charge localization, and redox energetics relative to semilocal approximations, but their explicit H…
cond-mat.mtrl-sci2026
Machine-learned exchange-correlation functionals for molecules, solids, and reactive surfaces
Mohamed S. Abdallah, Zhuotao Jin, Boris Kozinsky +1
The application of density functional theory to heterogeneous catalysis is hindered by the shortcomings of conventional density functional approximations. We combine machine learni…