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| Hauptseite > Publikationsdatenbank > Load Balancing Strategies in Grid-based Density Functional Theory |
| Hauptseite > Publikationsdatenbank > Load Balancing Strategies in Grid-based Density Functional Theory |
| Talk (non-conference) (Other) | FZJ-2025-05484 |
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2025
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.
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