Kohn-Sham Exchange Potential for a Metallic Surface
نویسندگان
چکیده
منابع مشابه
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 nontrivial 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 ...
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The effect of molecular dissociation on the exchange-correlation Kohn-Sham potential vxc has been studied by the construction of vxc from the ab initio correlated density r for the monohydrides XH ~X5Li, B! at several bond distances R~X—H!. The molecular dissociation manifests itself in the formation of a characteristic peak of vxc in the bonding region. The partially integrated conditional pro...
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The dissociation of molecules, even the most simple hydrogen molecule, cannot be described accurately within density functional theory because none of the currently available functionals accounts for strong on-site correlation. This problem led to a discussion of properties that the local Kohn-Sham potential has to satisfy in order to correctly describe strongly correlated systems. We derive an...
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ژورنال
عنوان ژورنال: Physical Review Letters
سال: 2006
ISSN: 0031-9007,1079-7114
DOI: 10.1103/physrevlett.97.026802