2 research outputs found
Kohn-Sham Exchange Potential for a Metallic Surface
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 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 ; 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.Comment: Phys. Rev. Lett. (to appear