Georgia Institute of Technology College of Sciences

Electronic structure theories, in particular Kohn-Sham density functional theory, are widely used in computational chemistry and material sciences nowadays. The computational cost using conventional algorithms is however expensive which limits the application to relative small systems. This calls for development of efficient algorithms to extend the first principle calculations to larger system. In this talk, we will discuss some recent progress in efficient algorithms for Kohn-Sham density functional theory. We will focus on the choice of accurate and efficient discretization for Kohn-Sham density functional theory.