Regensburg 2022 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 50: Frontiers of Electronic Structure Theory: Focus on Artificial Intelligence Applied to Real Materials 2
O 50.2: Vortrag
Mittwoch, 7. September 2022, 15:15–15:30, S054
Hybrid Density-Functional Theory at the Limit: All-electron Exact Exchange beyond 10,000 Atoms — Florian Merz1, •Sebastian Kokott2, Christian Carbogno2, Yi Yao3, Markus Rampp4, Matthias Scheffler2, and Volker Blum3 — 1Lenovo HPC Innovation Center, Stuttgart — 2The NOMAD Laboratory at the FHI-MPG and HU, Berlin — 3Duke University, North Carolina, USA — 4Max Planck Computing and Data Facility, Garching
The computational bottleneck of hybrid density functionals, such as HSE [1], is the evaluation of the exact exchange (EXX) contribution. In this work, we present algorithmic advances in the resolution-of-identity [2] based, real-space implementation of EXX in FHI-aims [3,4]. By exploiting MPI-3 intra-node shared memory and enhancing the parallelization scheme, scalability and workload distribution has been drastically improved, which results in memory efficiency and performance increases of up to two orders of magnitude compared to the original implementation, for both total energies and forces/stresses. [3,4] We discuss the details of our implementations and demonstrate the performance as well as scalability for a balanced test set covering inorganic solids, large molecules, and organic crystals with up to 10,000 atoms. Eventually, we show how these advancements enable insights for the design and optimization of hybrid organic/inorganic perovskites.
[1] Heyd, Scuseria, and Ernzerhof, J. Chem. Phys. 118.18, (2003).
[2] Ihrig et al., New J. Phys. 17.9, (2015).
[3] Levchenko et al., Comp. Phys. Commun. 192, (2015).
[4] Knuth et al., Comp. Phys. Commun. 190, (2015).