NONLOCAL DENSITY-FUNCTIONAL CALCULATIONS OF THE SURFACE ELECTRONIC-STRUCTURE OF METALS - APPLICATION TO ALUMINUM AND PALLADIUM

We report density-functional calculations based on the use of an excha nge-correlation potential that depends nonlocally on the electron dens ity at the surface and automatically yields the correct asymptotic sha pe of the surface Kohn-Sham potential. In our scheme the density-funct ional nonlocality originates in the insertion of long-range correlatio ns into the electron self-energy, from which we evaluate the exchange- correlation potential for jellium. The solution to that problem is par ametrized for use at real metal surfaces. Image-potential surface stat es and crystal-induced surface states are obtained on the same footing without any fitting parameters. We apply our method in calculations o f the surface-electronic structure of (100) and (111) surfaces of alum inum and palladium.