CaDS Seminar 2025 - Nov. 18

Dr. Paul Baumeister (SDL Electrons and Neutrons)

Abstract:

Density Functional Theory (DFT) calculations can be performed using basis functions and, as well, using real-space grids with some advantages for parallel computing. Grid-based derivatives are approximated using high-order Finite Differences (FD), so that stencil-shaped linear operators and iterative solvers can be found at the core of such implementations. Unfortunately, DFT requires a higher computational effort in the grid regions around atomic nuclei, so that the workload distribution reflects the geometry of atoms. We will show how this issue is addressed in the linear-scaling Green function DFT application AngstromCube.