Exact-exchange Kohn-Sham potential, surface energy, and work function of jellium slabs

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.

25 pages, 9 figures, to appear in Phys. Rev. B

References in corpus (12)

• Simple iterative construction of the optimized effective potential for orbital functionals, including exact exchange
• Optimized Effective Potential made simple: Orbital functionals, orbital shifts, and the exact Kohn-Sham exchange potential
• Edge Electron Gas
• Two-dimensional limit of exchange-correlation energy functional approximations in density functional theory
• Excitonic optical spectrum of semiconductors obtained by time-dependent density-functional theory with the exact-exchange kernel
• High-Level Correlated Approach to the Jellium Surface Energy, Without Uniform-Electron-Gas Input
• Jellium surface energy beyond the local-density approximation: Self-consistent-field calculations
• Surface energy of a bounded electron gas: Analysis of the accuracy of the local-density approximation via ab initio self-consistent-field calculations
• Many-body GW Calculations of Ground-State Properties: Quasi-2D Electron Systems and van der Waals Forces
• Kohn-Sham Exchange Potential for a Metallic Surface
• Recent Progress in the Computational Many-Body Theory of Metal Surfaces
• Novel properties of the Kohn-Sham exchange potential for open systems: application to the two-dimensional electron gas

Cited by in corpus (11)

• Semilocal density functional theory with correct surface asymptotics
• Position-dependent exact-exchange energy for slabs and semi-infinite jellium
• Adiabatic-Connection-Fluctuation-Dissipation approach to the long-range behavior of the exchange-correlation energy at metal surfaces: A numerical study for jellium slabs
• Bulk viscosity in a neutron star mantle
• Localized versus extended systems in density-functional theory: some lessons from the Kohn-Sham exact exchange potential
• Optical conductivity of metal nanofilms and nanowires: The rectangular-box model
• Exact exchange-correlation potential of a ionic Hubbard model with a free surface
• Asymptotic behavior of the Kohn-Sham exchange potential at a metal surface
• Asymptotics of the metal-surface Kohn-Sham exact exchange potential revisited
• Semilocal approximations to the Kohn-Sham exchange potential as applied to a metal surface
• On the holographic phase transitions at finite topological charge