Ab-initio Quantum Transport with the GW Approximation, 42,240 Atoms, and Sustained Exascale Performance
The work
| Title | Ab-initio Quantum Transport with the GW Approximation, 42,240 Atoms, and Sustained Exascale Performance |
|---|---|
| Authors | Nicolas Vetsch; Alexander Maeder; Vincent Maillou; Anders Winka; Jiang Cao; Grzegorz Kwaśniewski; Leonard Deuschle; Torsten Hoefler; Alexandros Nikolaos Ziogas; Mathieu Luisier |
| Type | conference paper |
| Year | 2025 |
| Citekey | vetsch2025abinitio |
Where it appeared
| Published in | Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis (SC '25) |
|---|---|
| Publisher | Association for Computing Machinery |
| Pages | 1--13 |
Identifiers
| DOI | 10.1145/3712285.3771784 |
|---|---|
| arXiv | 2508.19138 |
| OpenAlex | W4416203768 |
Access
| Landing page | https://doi.org/10.1145/3712285.3771784 |
|---|---|
| Free full text | https://doi.org/10.1145/3712285.3771784 |
Abstract
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).
Copy held
| Kind | PDF, 6.2 MB |
|---|---|
| Retrieved | 2026-08-08 |
| Held | local, for personal reference |
| Where it came from | https://doi.org/10.1145/3712285.3771784 |
Where this came from
| How it got here | the agent went looking · found via openalex |
|---|---|
| First seen | 2026-08-04 |
| Record | reviewed by a person |
| Approved | 2026-08-08 |
Cite it as
@inproceedings{vetsch2025abinitio,
title = {Ab-initio Quantum Transport with the GW Approximation, 42,240 Atoms, and Sustained Exascale Performance},
author = {Nicolas Vetsch and Alexander Maeder and Vincent Maillou and Anders Winka and Jiang Cao and Grzegorz Kwaśniewski and Leonard Deuschle and Torsten Hoefler and Alexandros Nikolaos Ziogas and Mathieu Luisier},
year = {2025},
booktitle = {Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis (SC '25)},
pages = {1--13},
publisher = {Association for Computing Machinery},
doi = {10.1145/3712285.3771784},
url = {https://doi.org/10.1145/3712285.3771784},
}
This record lives at https://refs.drheap.org/vetsch2025abinitio/ and will keep doing so.