J. Phys. IV France 07 (1997) C6-75-C6-88
Ab initio Methods for Surfaces and Interfaces : Status and PerspectivesE. Wimmer
Molecular Simulations, SARL, Parc Club Orsay Université, 20 rue Jean Rostand, 91893 Orsay, France
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.
© EDP Sciences 1997