Kohn-Sham Exchange Potential for a Metallic Surface

Abstract

The behavior of the surface barrier that forms at the metal-vacuum interface is important for several fields of surface science. Within the Density Functional Theory framework, this surface barrier has two non-trivial components: exchange and correlation. Exact results are provided for the exchange component, for a jellium metal-vacuum interface, in a slab geometry. The Kohn-Sham exact-exchange potential $V_x(z)$ has been generated by using the Optimized Effective Potential method, through an accurate numerical solution, imposing the correct boundary condition. It has been proved analytically, and confirmed numerically, that $V_x(z\to \infty )\to -e^2/z$; this conclusion is not affected by the inclusion of correlation effects. Also, the exact-exchange potential develops a shoulder-like structure close to the interface, on the vacuum side. The issue of the classical image potential is discussed.

Phys. Rev. Lett. (to appear)

References in corpus (4)

• Simple iterative construction of the optimized effective potential for orbital functionals, including exact exchange
• Recent Progress in the Computational Many-Body Theory of Metal Surfaces
• Exact-exchange density-functional theory for quasi-two-dimensional electron gases
• Novel properties of the Kohn-Sham exchange potential for open systems: application to the two-dimensional electron gas

Cited by in corpus (16)

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• Localized versus extended systems in density-functional theory: some lessons from the Kohn-Sham exact exchange potential
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• Asymptotics of the metal-surface Kohn-Sham exact exchange potential revisited
• Quasi-low-dimensional electron gas with one populated band as a testing ground for time-dependent density-functional theory
• Semilocal approximations to the Kohn-Sham exchange potential as applied to a metal surface
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• Exact Exchange: a pathway for a Density Functional Theory of the Integer Quantum Hall Effect
• Breakdown of the ionization potential theorem of density functional theory in mesoscopic systems