Ab-initio Quantum Transport with the GW Approximation, 42,240 Atoms, and Sustained Exascale Performance
Nicolas Vetsch, Alexander Maeder, Vincent Maillou, Anders Winka, Jiang Cao, Grzegorz Kwasniewski, Leonard Deuschle, Torsten Hoefler, Alexandros Nikolaos Ziogas, and Mathieu Luisier
设计纳米尺度电子器件（如当前制造的纳米带场效应晶体管NRFETs）需要能够捕捉所有相关量子力学效应的先进建模工具。最先进的方法结合了非平衡格林函数（NEGF）形式和密度泛函理论（DFT）。然而，随着器件尺寸不再超过几纳米，电子被限制在超小体积中，产生了强烈的电子-电子相互作用。为了考虑这些关键效应，DFT+NEGF求解器应该扩展到GW近似，这极大地增加了它们的计算强度。在这里，我们提出了第一个能够处理与实验尺寸相当的NRFET几何结构的NEGF+GW方案实现。这个名为QuaTrEx的软件包利用了一种新颖的空间域分解方案，可以处理多达84,480个原子组成的器件，在Alps和Frontier超级计算机上具有很好的扩展性（>80
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....