Abstract:
A density functional implementation of the moderately large embedded cluster (MLEC) scheme is presented. The method has been modified to permit the application to metal substrates and to stabilize the cluster self-consistent field procedure. An approximate description of the substrate electronic structure is employed in combination with an accurate treatment of the embedded cluster to facilitate the use of flexible basis sets for the description of the local perturbation. Results are presented for hydrogen adsorption on different sites of a lithium monolayer. Free and embedded clusters are compared to demonstrate the effects of embedding and to explore the merits and drawbacks of the method in the regime of metallic systems.