Modifications to the quasiparticle self-consistent GW (QSGW) method needed to correctly describe metal/vacuum interfaces and other systems having extended regions with small electron density are identified and implemented. The method’s accuracy is investigated by calculating work functions for the Al(111), Al(100), and Al(110) surfaces. We find that the results for work function do not depend on the density functional theory functional employed to calculate the starting Hamiltonian and that QSGW yield results in quantitative agreement with data from ultrahigh vacuum experiments.

• Received 22 September 2009

DOI:https://doi.org/10.1103/PhysRevB.81.205436