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

TL;DR

This paper improves the QSGW method to accurately compute metal surface work functions, demonstrating its reliability by matching experimental data for aluminum surfaces.

Contribution

The authors modify and implement the QSGW method to better describe metal/vacuum interfaces and validate it against experimental work function data.

Findings

QSGW results are independent of the initial DFT functional.

QSGW accurately predicts aluminum surface work functions.

Modified QSGW aligns well with ultrahigh vacuum experimental data.

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.