Prof. WANG Yang (汪洋) Pittsburgh Supercomputing Center Carnegie Mellon University

Abstract:Multiple scattering theory method, also known as Korringa-Kohn-Rostoker (KKR) method, is a unique approach to ab initio electronic structure calculations within the framework of density functional theory (DFT) with local density approximation (LDA). Its convenience for calculating the Green function makes it extremely useful for the study of defects, random alloys, and electronic transport properties. In the presentation, I will give an overview of this method, and discuss its present status and future development. I will explain a fully scalable electronic structure calculation method based on multiple scattering theory that allows taking advantages of the petascale supercomputing systems to meet the computational challenges for materials with complex structures, and will discuss the challenges we have experienced in our efforts towards petascale computing for complex structured materials.
Date: October 20, 2011   
Time: 15:00 – 16:00
Location: 606 Conference Room