Asymptotics of the metal-surface Kohn-Sham exact exchange potential revisited

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 $V_x(z)\propto e^2\ln (az)/z$, with $a$ 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.

To appear in Phys. Rev. B

References in corpus (4)

• Gedanken Densities and Exact Constraints in Density Functional Theory
• Kohn-Sham Exchange Potential for a Metallic Surface
• Exact-exchange Kohn-Sham potential, surface energy, and work function of jellium slabs
• Asymptotic behavior of the Kohn-Sham exchange potential at a metal surface

Cited by in corpus (2)

• Density functional descriptions of interfacial electronic structure
• Semilocal approximations to the Kohn-Sham exchange potential as applied to a metal surface