Ab-initio Quantum Transport with the GW Approximation, 42,240 Atoms, and Sustained Exascale Performance

TL;DR

This paper introduces QuaTrEx, a novel NEGF+GW computational package capable of simulating large-scale nanoscale electronic devices with high accuracy and exascale performance, advancing quantum transport modeling.

Contribution

It presents the first scalable NEGF+GW implementation for large NRFETs, enabling detailed quantum effects modeling at exascale performance levels.

Findings

Handles up to 84,480 atoms in device simulations

Achieves over 80% weak scaling efficiency on supercomputers

Sustains 1.15 Eflop/s performance on 42,240 atoms

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).