Electronic structure theory: Moving toward exascale performance

Kevin Gasperich

High accuracy electronic structure theory is key to predictive simulations of molecules and solids; unfortunately, the most accurate methods suffer from poor scaling, limiting the predictability to relatively small systems. In this talk, I will discuss two important strategies for bringing electronic structure theory into the exascale era: The use of controlled approximations to achieve lower scaling, and the implementation of new algorithms to expose additional parallelism for efficient use on modern HPC platforms.