Feb 21 – 22, 2022
Görlitz
Europe/Berlin timezone

Linear weak scalability of density functional theory calculations without imposing electron localization

Feb 21, 2022, 3:20 PM
20m
Görlitz

Görlitz

Benigna Untermarkt 1 02826 Görlitz Germany
Contributed talk Session 2

Speaker

Marcel Fabian (Hebrew University Jerusalem, Israel)

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.

Primary author

Marcel Fabian (Hebrew University Jerusalem, Israel)

Co-authors

Ben Shpiro Roi Baer

Presentation materials

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