  We present an efficient implementation of a surface Green's-function method
for atomistic modeling of surfaces within the framework of density functional
theory using a pseudopotential localized basis set approach. In this method,
the system is described as a truly semi-infinite solid with a surface region
coupled to an electron reservoir, thereby overcoming several fundamental
drawbacks of the traditional slab approach. The versatility of the method is
demonstrated with several applications to surface physics and chemistry
problems that are inherently difficult to address properly with the slab
method, including metal work function calculations, band alignment in thin-film
semiconductor heterostructures, surface states in metals and topological
insulators, and surfaces in external electrical fields. Results obtained with
the surface Green's-function method are compared to experimental measurements
and slab calculations to demonstrate the accuracy of the approach.
