Adiabatic-connection-fluctuation-dissipation approach to long-range behavior of exchange-correlation energy at metal surfaces: A numerical study for jellium slabs

作者：Constantin Lucian A^*; Pitarke J M

来源：Physical Review B, 2011, 83(7): 075116.

DOI：10.1103/PhysRevB.83.075116

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-Sjolander approach. We find that the inclusion of correlation allows us 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.

• 出版日期2011-2-22