Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory

© 2020 Author(s). 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. An important exact constraint for the construction of approximations is to recover the correct non-relativistic large-Z expansions for the corresponding energies of neutral atoms with atomic number Z and electron number N = Z, which are correct to the leading order (-0.221Z5/3 and -0.021Z ln Z, respectively) even in...
This data repository is not currently reporting usage information. For information on how your repository can submit usage information, please see our documentation.