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

Strongly Correlated Electrons 2021-10-20 v1

Abstract

The asymptotics of the Kohn-Sham (KS) exact exchange potential Vx(z)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 Vx(z)e2ln(az)/zV_x(z) \propto e^2 \ln(az) / z, with aa 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