SKM 2023 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 12: Poster I
MM 12.25: Poster
Monday, March 27, 2023, 18:15–20:00, P2/OG1+2
Cubic scaling GW in the exciting code — •Manoar Hossain1, Alexander Buccheri1, Andris Gulans2, and Claudia Draxl1 — 1Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin, Berlin Germany — 2Department of Physics, University of Latvia, Riga, Latvia
The GW approximation is the state-of-the-art method to incorporate many-body effects through the self-energy correction to the Kohn-Sham single-particle states. A serious drawback is that it becomes often computationally prohibitive due to its typical quartic dependence on system size. This restricts its use to systems with a few tens of atoms, highlighting the need to develop computationally efficient algorithms to extend the computation of the quasi-particle electronic structure to materials consisting of hundreds of atoms. In this work, we present a cubic-scaling algorithm implementation of the GW approximation in the exciting[1] code which is based on the linearized augmented planewave method. Our implementation employs the real-space imaginary-time formalism[2, 3] and relies heavily on Fast Fourier Transforms and efficient linear-algebra operations. To this extent we develop and make use of high-performance libraries, within the NOMAD CoE[4] with the aim to bring GW to exascale performance.
[1] A. Gulans, et al. J. Phys.: Condens. Matter 26, 363202 (2014).
[2] P. Liu, et al. Phys. Rev. B 94, 165109 (2016).
[3] A. L. Kutepov, et al. Comp. Phys. Commun. 219, 407 (2017).
[4] https://nomad-coe.eu