Cluster-embedding method to simulate large cluster and surface problems

In order to describe processes which are localized on a surface or inside t he bulk of a solid, molecular calculations of an inner cluster may be adequ ate as long as the effect of the outer environment is taken into account vi a an embedding-method. Using a relativistic density functional method for t he self-consistent cluster calculation we have developed a new cluster-embe dding scheme here. As an example we have studied the adsorption of Al on an Al(100) surface and we get significant agreement with different methods. T his indicates that this embedding-method is reliable enough to simulate an unlimited solid.