Towards Petacomputing in Nanotechnology

The ability to design nano-structured materials presents significant future scientific and technological opportunities. To realize this potential realistic quantum mechanical simulations of real nanomaterials are required. These usually involve large problem sizes in the range of thousands to millions of atoms. Interestingly, recent advances in the locally self-consistent multiple scattering (LSMS) method, a first principles order-N scaling technique specifically implemented to exploit massively parallel computing, are making the direct quantum simulation of nano-structures possible. In this paper we show that this effectively accomplishes the first step towards understanding the electronic and magnetic structure of nanoparticles with dimension size as large as 5 nanometers (nm). We demonstrate, as an example, the electronic and magnetic structure calculated for an iron nanoparticle embedded in iron aluminide crystal matrix. We also indicate to what extent future petaflop computing systems may enable the study of the dynamics of the magnetic switching process.