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arXiv · 2110.00902

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

C. M. Horowitz·C. R. Proetto·J. M. Pitarke
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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.

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C. M. Horowitz, C. R. Proetto, J. M. Pitarke. 2021-10-03. Asymptotics of the metal-surface Kohn-Sham exact exchange potential revisited. https://doi.org/10.1103/physrevb.104.155108

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