electronic structure calculations at large scale*

The locally self-consistent multiple scattering (LSMS) method is a linear scaling ab initio electronic structure calculation method in the framework of density functional theory with local density approximation. It is based on multiple scattering theory, which allows to use Green function and contour integration techniques for the calculation of electron density and density of states. With muffin-tin approximation, the LSMS method has demonstrated linear scaling and petascale performance at the scale of tens of thousands of atoms and has been applied to the study of nanostructures and random alloys. Recently, we have implemented full-potential capability in the LSMS method that enables the calculation of the Hellmann-Feynman force and also allows ab initio investigation of materials with dislocations, interstitial defects, etc. In this presentation, we will show the scalability of the full-potential LSMS method on supercomputers, and discuss its applications in the study of mechanical properties of transition metal alloys.