Speaker
Description
We will present a massively parallel DFT approach which doesn’t rely on electron localization and is formally quadratic scaling yet enables highly efficient linear wall-time complexity in the weak scalability regime. The method extends from the stochastic DFT approach described in Fabian et al. WIRES: Comp. Mol. Science, e1412 2019 but is entirely deterministic and is well suited for the warm dense matter regime since its computational effort is inversely proportional to the system's temperature. The algorithm is based on standard quantum chemical atom-centered Gaussian basis sets to represent the electronic wave functions combined with Cartesian real-space grids for some operators and enables a fast solver for the Poisson equation. Our main conclusion is that when a processor-abundant high-performance computing (HPC) infrastructure is available, this type of approach has the potential to allow the study of large systems in regimes where quantum confinement or electron delocalization prevents linear-scaling.
