High performance computing technology has made significant progress in the recent years and has brought new opportunities for large scale scientific simulation applications. In this presentation, I will discuss a fully scalable ab initio electronic structure calculation method based on multiple scattering theory that allows to take advantages of the state-of-art supercomputing systems to meet the computational challenges for materials with complex structures. Combining this method with the state of the art high performance supercomputing technology, we are able to make significant progress in understanding the electronic and magnetic structure of nano-structured materials with dimension size close to 10 nanometers (nm). I will demonstrate, as an example, the electronic and magnetic structure calculated for iron and iron-platinum nanoparticles, and I will explain to what extent the current petascale (1015 floating point operations per second) supercomputing systems available to us may enable the realistic simulation of nano-structured materials from the first principles.