Asymptotics of the metal-surface Kohn-Sham exact exchange potential revisited
Abstract
The asymptotics of the Kohn-Sham (KS) exact exchange potential of a jelliumlike semi-infinite metal is investigated, in the framework of the optimized-effective-potential formalism of density-functional theory. Our numerical calculations clearly show that deep into the vacuum side of the surface , with being a system-dependent constant, thus confirming the analytical calculations reported in Phys. Rev. B {\bf 81}, 121106(R) (2010). A criticism of this work published in Phys. Rev. B {\bf 85}, 115124 (2012) is shown to be incorrect. Our rigorous exchange-only results provide strong constraints both for the building of approximate exchange functionals and for the determination of the still unknown KS correlation potential.
Keywords
Cite
@article{arxiv.2110.00902,
title = {Asymptotics of the metal-surface Kohn-Sham exact exchange potential revisited},
author = {C. M. Horowitz and C. R. Proetto and J. M. Pitarke},
journal= {arXiv preprint arXiv:2110.00902},
year = {2021}
}
Comments
To appear in Phys. Rev. B