The first-principle approach is designed for the interpretation of the experimental observations and prediction of properties for new nanomaterials. The understanding of physical phenomena requires a description at the atomic scale where size and geometric organization play important roles. The major challenge is to model systems as close as possible to those developed in the laboratory. The complexity both in terms of the geometric structure and chemical composition that comprise the modeling of such systems requires an entire panel of approaches ranging from semi-empirical methods to ab...