SKM 2023 – scientific programme
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O: Fachverband Oberflächenphysik
O 17: Focus Session: Frontiers of Electronic-Structure Theory II (joint session O/HL)
O 17.3: Talk
Monday, March 27, 2023, 15:45–16:00, TRE Ma
All-Electron Large-Scale Hybrid Density Functional Simulations — Florian Merz1, Andreas Marek2, •Sebastian Kokott3, Christian Carbogno3, Yi Yao3, Mariana Rossi4, Markus Rampp2, Matthias Scheffler3, and Volker Blum5 — 1Lenovo HPC Innovation Center, Stuttgart — 2Max Planck Computing and Data Facility, Garching — 3The NOMAD Laboratory at the FHI-MPG and IRIS-Adlershof HU, Berlin — 4MPI for the Structure and Dynamics of Matter, Hamburg — 5Duke University, North Carolina, USA
The localized resolution-of-identity approach [1] enables O(N) hybrid density functional simulations and, thus, the computation of accurate electronic properties of large scale atomistic models in the range of ten thousands of atoms in FHI-aims [2]. In this range, parallelization and memory requirements of the exact exchange part, and the evaluation of the Hartree potential remain challenging. The solution of the generalized eigenvalue problem with direct eigensolvers like ELPA [3] naturally becomes a bottleneck due to O(N3) scaling. In this work, we present recent algorithmic advances for the exact exchange part and the evaluation of the Hartree potential, as well as optimizations of the ELPA library. We systematically perform benchmark tests on CPU and GPU-accelerated architectures covering inorganic solids, large molecules, and organic crystals with up to 50,000 atoms.
[1] Ihrig et al., New J. Phys. 17, (2015).
[2] Levchenko et al., Comp. Phys. Commun. 192, (2015).
[3] Marek et al., J. Phys. Condens. Matter 26, (2014).