Ab-initio Quantum Transport with the GW Approximation, 42,240 Atoms, and Sustained Exascale Performance
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| Main Authors: | , , , , , , , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866911123024904192 |
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| author | Vetsch, Nicolas Maeder, Alexander Maillou, Vincent Winka, Anders Cao, Jiang Kwasniewski, Grzegorz Deuschle, Leonard Hoefler, Torsten Ziogas, Alexandros Nikolaos Luisier, Mathieu |
| author_facet | Vetsch, Nicolas Maeder, Alexander Maillou, Vincent Winka, Anders Cao, Jiang Kwasniewski, Grzegorz Deuschle, Leonard Hoefler, Torsten Ziogas, Alexandros Nikolaos Luisier, Mathieu |
| contents | Designing nanoscale electronic devices such as the currently manufactured nanoribbon field-effect transistors (NRFETs) requires advanced modeling tools capturing all relevant quantum mechanical effects. State-of-the-art approaches combine the non-equilibrium Green's function (NEGF) formalism and density functional theory (DFT). However, as device dimensions do not exceed a few nanometers anymore, electrons are confined in ultra-small volumes, giving rise to strong electron-electron interactions. To account for these critical effects, DFT+NEGF solvers should be extended with the GW approximation, which massively increases their computational intensity. Here, we present the first implementation of the NEGF+GW scheme capable of handling NRFET geometries with dimensions comparable to experiments. This package, called QuaTrEx, makes use of a novel spatial domain decomposition scheme, can treat devices made of up to 84,480 atoms, scales very well on the Alps and Frontier supercomputers (>80% weak scaling efficiency), and sustains an exascale FP64 performance on 42,240 atoms (1.15 Eflop/s). |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2508_19138 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Ab-initio Quantum Transport with the GW Approximation, 42,240 Atoms, and Sustained Exascale Performance Vetsch, Nicolas Maeder, Alexander Maillou, Vincent Winka, Anders Cao, Jiang Kwasniewski, Grzegorz Deuschle, Leonard Hoefler, Torsten Ziogas, Alexandros Nikolaos Luisier, Mathieu Distributed, Parallel, and Cluster Computing Mesoscale and Nanoscale Physics Computational Engineering, Finance, and Science Designing nanoscale electronic devices such as the currently manufactured nanoribbon field-effect transistors (NRFETs) requires advanced modeling tools capturing all relevant quantum mechanical effects. State-of-the-art approaches combine the non-equilibrium Green's function (NEGF) formalism and density functional theory (DFT). However, as device dimensions do not exceed a few nanometers anymore, electrons are confined in ultra-small volumes, giving rise to strong electron-electron interactions. To account for these critical effects, DFT+NEGF solvers should be extended with the GW approximation, which massively increases their computational intensity. Here, we present the first implementation of the NEGF+GW scheme capable of handling NRFET geometries with dimensions comparable to experiments. This package, called QuaTrEx, makes use of a novel spatial domain decomposition scheme, can treat devices made of up to 84,480 atoms, scales very well on the Alps and Frontier supercomputers (>80% weak scaling efficiency), and sustains an exascale FP64 performance on 42,240 atoms (1.15 Eflop/s). |
| title | Ab-initio Quantum Transport with the GW Approximation, 42,240 Atoms, and Sustained Exascale Performance |
| topic | Distributed, Parallel, and Cluster Computing Mesoscale and Nanoscale Physics Computational Engineering, Finance, and Science |
| url | https://arxiv.org/abs/2508.19138 |