Exact exchange-correlation potential of effectively interacting Kohn-Sham systems
نویسندگان
چکیده
منابع مشابه
Exact Kohn-Sham potential of strongly correlated finite systems.
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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The theory of the macroscopic field appearing in the Kohn-Sham exchange-correlation potential for dielectric materials, as introduced by Gonze, Ghosez, and Godby [Phys. Rev. Lett. 78, 294 (1997)], is reexamined. It is shown that this Kohn-Sham field cannot be determined from a knowledge of the local state of the material (local crystal potential, electric field, and polarization) alone. Instead...
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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 ...
متن کاملEffect of molecular dissociation on the exchange-correlation Kohn-Sham potential.
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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Differences between exchange methods in exchange-only Kohn-Sham theory are highlighted by calculations of diatomic molecule total energies, uncoupled isotropic NMR shieldings, and HOMO-LUMO eigenvalue differences. Optimised effective potential (OEP) and Wu-Yang (WY) results are very similar. Localised Hartree-Fock (LHF) and Krieger-Li-Iafrate (KLI) results are close to one another, but are diff...
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ژورنال
عنوان ژورنال: Physical Review A
سال: 2020
ISSN: 2469-9926,2469-9934
DOI: 10.1103/physreva.101.012510