Nonlocal density-functional calculations of the surface electronic structure of metals: Application to aluminum and palladium

Abstract

We report density-functional calculations based on the use of an exchange-correlation potential that depends nonlocally on the electron density at the surface and automatically yields the correct asymptotic shape of the surface Kohn-Sham potential. In our scheme the density-functional nonlocality originates in the insertion of long-range correlations into the electron self-energy, from which we evaluate the exchange-correlation potential for jellium. The solution to that problem is parametrized for use at real metal surfaces. Image-potential surface states and crystal-induced surface states are obtained on the same footing without any fitting parameters. We apply our method in calculations of the surface-electronic structure of (100) and (111) surfaces of aluminum and palladium.