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Exact-exchange Kohn-Sham potential, surface energy, and work function of jellium slabs | | C. M. Horowitz
; C. R. Proetto
; J. M. Pitarke
; | | Date: |
5 Aug 2008 | | Abstract: | Exact-exchange self-consistent calculations of the Kohn-Sham potential,
surface energy, and work function of jellium slabs are reported in the
framework of the Optimized Effective Potential (OEP) scheme of Density
Functional Theory. In the vacuum side of the jellium surface and at a distance
$z$ that is larger than the slab thickness, the exchange-only Kohn-Sham
potential is found to be image-like ($sim -e^2/z$) but with a coefficient that
differs from that of the classical image potential $V_{im}(z)=-e^2/4z$. The
three OEP contributions to the surface energy (kinetic, electrostatic, and
exchange) are found to oscillate as a function of the slab thickness, as occurs
in the case of the corresponding calculations based on the use of
single-particle orbitals and energies obtained in the Local Density
Approximation (LDA). The OEP work function presents large quantum size effects
that are absent in the LDA and which reflect the intrinsic derivative
discontinuity of the exact Kohn-Sham potential. | | Source: | arXiv, 0808.0580 | | Services: | Forum | Review | PDF | Favorites | |
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