Adiabatic-Connection-Fluctuation-Dissipation approach to the long-range behavior of the exchange-correlation energy at metal surfaces: A numerical study for jellium slabs

Abstract

A still open issue in many-body theory is the asymptotic behavior of the exchange-correlation energy and potential in the vacuum region of a metal surface. Here we report a numerical study of the position-dependent exchange-correlation energy for jellium slabs, as obtained by combining the formally exact adiabatic-connection-fluctuation-dissipation theorem with either time-dependent density-functional theory or an inhomogeneous Singwi-Tosi-Land-Sjölander approach. We find that the inclusion of correlation allows to obtain well-converged semi-infinite-jellium results (independent of the slab thickness) that exhibit an image-like asymptotic behavior close to the classical image potential $V_{im}(z)=-e^2/4z$.

6 pages, 4 Figures

References in corpus (7)

• High-Level Correlated Approach to the Jellium Surface Energy, Without Uniform-Electron-Gas Input
• Simple dynamic exchange-correlation kernel of the uniform electron gas
• Collapse of the Electron Gas to Two Dimensions in Density Functional Theory
• Kohn-Sham Exchange Potential for a Metallic Surface
• Position-dependent exact-exchange energy for slabs and semi-infinite jellium
• Exact-exchange Kohn-Sham potential, surface energy, and work function of jellium slabs
• Localized versus extended systems in density-functional theory: some lessons from the Kohn-Sham exact exchange potential

Cited by in corpus (8)

• Adiabatic-connection fluctuation-dissipation DFT for the structural properties of solids-the renormalized ALDA and electron gas kernels
• Accurate ground state- and quasiparticle energies: beyond the RPA and GW methods with adiabatic exchange-correlation kernels
• Semilocal density functional theory with correct surface asymptotics
• Global hybrids from the semiclassical atom theory satisfying the local density linear response
• Correlation energies beyond the random-phase approximation: ISTLS applied to spherical atoms and ions
• Improving the applicability of the Pauli kinetic energy density based semilocal functional for solids
• Asymptotic behavior of the Kohn-Sham exchange potential at a metal surface
• Exact "exact exchange" potential of two- and one-dimensional electron gases beyond the asymptotic limit