Linear Scaling ab initio Calculations in Nanoscale Materials with SIESTA

In the context of linear scaling methods for electronic structure and molecular dynamics calculations, SIESTA was developed as a fully first-principles method able to deal with systems with an unprecedented number of atoms, with a modest computational workload. The method has allowed us to study a large variety of problems involving nanoscale materials, such as nanoclusters, nanotubes, biological molecules, adsorbates at surfaces, etc. Here we present a review of such applications.