Correlated wave function theory of metal surfaces

Electronic density profiles and surface energies are calculated for metal surfaces over a wide range of densities in the jellium approximation. The theory makes use of correlated wave functions, which consist of determinants of model single particle orbitals (taken to be solutions for a variational surface potential) modified by a pair correlation factor. Integral equations relating the wave function and the distribution functions previously derived by one of the authors and his coworkers are employed. Divergences which appear in the integral equations and the energy expression are shown to cancel exactly. Surface energies obtained are close to those extrapolated from experimental data on liquid metals, higher than those of Lang and Kohn using the density functional formalism, and comparable to those of the same authors after including discrete lattice corrections. We discuss here the implications of these results, surface excitation spectra, renormalization of adatom wave functions, and effective interactions between adatoms.