Year: 2021
Type: article
Abstract: The asymptotics of the Kohn-Sham (KS) exact exchange potential ${V}_{x}(z)$ 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 ${V}_{x}(z)\ensuremath{\propto}{e}^{2}ln(az)/z$ with $a$ being a system-dependent constant, thus, confirming the analytical calculations reported in Phys. Rev. B 81, 121106(R) (2010). A criticism of this work published in Phys. Rev. B 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.
Authors: C. M. Horowitz, C. R. Proetto, J. M. Pitarke
Institutions: Consejo Nacional de Investigaciones Científicas y Técnicas, Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, Universidad Nacional de La Plata, Balseiro Institute, Bariloche Atomic Centre, University of the Basque Country, CIC nanoGUNE, Donostia International Physics Center
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: bronze
OpenAlex ID: W3202526041