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 give an overview of the current development in high performance computing. For materials science application, I will discuss a fully scalable 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. I will demonstrate, as an example, the latest electronic and magnetic structure calculation for iron-based nanoparticles, and will explain the challenges we have in our efforts towards petascale computing for quantum mechanical simulation of real nano-structured materials.