41 citations · 41 across the 2 of their papers we have counts for
2 papers
physics.chem-ph2022★ 41 cited
Understanding density driven errors for reaction barrier heights
Aaron D. Kaplan, Chandra Shahi, Pradeep Bhetwal +2
Delocalization errors, such as charge-transfer and some self-interaction errors, plague computationally-efficient and otherwise-accurate density functional approximations (DFAs). E…
physics.chem-ph2020
Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory
Aaron D. Kaplan, Biswajit Santra, Puskar Bhattarai +8
Exact density functionals for the exchange and correlation energies are approximated in practical calculations for the ground-state electronic structure of a many-electron system.…