Ab initio Methods for Surfaces and Interfaces : Status and Perspectives

Abstract
Many structural, physical, and chemical properties of surfaces and interfaces can now be described by computational approaches at a remarkable level of accuracy and detail, thus helping in the interpretation of experimental data and in the search for novel systems. This contribution provides an overview of the major theoretical and computational methods with an emphasis on ab initio density functional methods and their implementations. The current capabilities are illustrated by the following examples : the reactive adsorption of SiH₄ on a Si(001) surface, the surface reconstruction of the β SiC(001) surface, and magnetism on transition metal surfaces and interfaces. A discussion of the current obstacles and a general outlook on the evolution of ab initio methods conclude this contribution.