Teraflop Computing for Nanoscience

Over the last three decades there has been significant progress in the first principles methods for calculating the properties of materials at the quantum level. They have largely been based on the local density approximation (LDA) to density functional theory (DFT). However, nanoscience places new demands on these first principles methods because of the thousands to millions of atoms present in even the simplest of nano-structured materials. Recent advances in the locally self-consistent multiple scattering (LSMS) method are making the direct quantum mechanical simulation of nano-structured materials possible. The LSMS method is an order-N approach to first principles electronic structure calculation. It is highly scalable on massively parallel processing supercomputers, and is suited for performing large unit cell simulations to study the electronic and magnetic properties of materials with complex structure. In this presentation, we show that the LSMS accomplishes the first step towards understanding the electronic and magnetic structure of nano-structured materials with dimension size close to 10 nanometers (nm). As an example, we describe a 16,000 atom calculation of the electronic and magnetic structure calculated for an iron nanoparticle embedded in iron aluminide crystal matrix.