Applied Math and Analysis Seminar

"Accurate, Scalable, All-Electron Density Functional Theory for Materials Science in the FHI-aims Code"Density Functional Theory (DFT) and methods based on it are the primary production methods for electronic-structure based "first principles" simulations in materials science today. This talk focuses on the anatomy of the FHI-aims code: an all-electron implementation of DFT that makes no a priori shape approximations to the potential or solutions (orbitals), yet implements the necessary algorithms in a way that scales up to thousands of atoms and on massively parallel computers with (ten)thousands of cores for routine simulations. Particularly important developments include a scalable, massively parallel dense eigenvalue solver "ELPA" and a framework to expand the (expensive) two-electron Coulomb operator in a linear-scaling localized resolution of identity framework for large-scale calculations.