QSGW calculation of the work functions of Al(111) and Al(100) surfaces

Abstract

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 DFT functional employed to calculate the starting Hamiltonian and that QSGW yield results in quantitative agreement with data from ultrahigh vacuum experiments.