Linear scaling ab initio calculations in nanoscale materials with SIESTA

In the context of linear scaling methods for electronic structure and molec ular dynamics calculations, SIESTA was developed as a fully first-principle s method able to deal with systems with an unprecedented number of atoms, w ith a modest computational workload. The method has allowed us to study a l arge variety of problems involving nanoscale materials, such as nanocluster s, nanotubes, biological molecules, adsorbates at surfaces, etc. Here we pr esent a review of such applications.