期刊
COMPUTER PHYSICS COMMUNICATIONS
卷 260, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.cpc.2020.107737
关键词
Quantum transport; ab initio simulation; Plane waves basis set; Linear-scaling DFT
资金
- National Natural Science Foundation of China [11774338, 61927901, 11574304]
- Chinese Academy of Sciences-Peking University Pioneer Cooperation Team (CAS-PKU Pioneer Cooperation Team)
- China Key Research and Development Program [2018YFA03061-01]
- Youth Innovation Promotion Association CAS [2016109]
- Strategic Priority Research Program of Chinese Academy of Sciences [XDC01040100, XDC01000000]
- US Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division within the beyond-Moore's law LDRD project [DE-AC02-05-CH11231]
- Oak Ridge Leadership Computing Facility (OLCF), USA through the Innovative and Novel Computational Impact on Theory and Experiment (INCITE) project [NTI009]
As electronic devices approach the atomic scale, studying quantum transport phenomenon becomes essential. A plane wave method for large-scale quantum transport calculations is proposed in this study, addressing computational challenges and demonstrating its feasibility for simulating systems with several thousand atoms on high performance computing platforms.
As the characteristic lengths of advanced electronic devices are approaching the atomic scale, ab initio simulation method, with full consideration of quantum mechanical effects, becomes essential to study the quantum transport phenomenon in them. The widely used non-equilibrium Green's function (NEGF) combined with the density functional theory (DFT) approach prefers a localized basis set. As many states of the art DFT calculations for solid state systems are carried out in plane waves, it is thus worth to investigate the feasibility of using the plane wave basis set for large-scale quantum transport calculations. Here we present a plane wave method for large-scale transport calculations based on a previously developed scattering state calculation approach (Wang, 2005). We address the unique computational challenges of applying that approach for large-scale systems where it is too expensive to calculate all the occupied eigenstates of the system as in conventional DFT calculations. By applying several high-efficiency parallel algorithms, including linear-scaling DFT algorithm, folded spectrum method, and Chebyshev filter technique, we demonstrate that it is possible to use this approach to simulate a system with several thousand atoms on high performance computing platforms. This method is not only used to study nanowire interconnects, showing how the shape and point defect affects their transport properties, but also used to study nanoscale Si transistor. Such quantum transport simulation method will be useful for investigating and designing nanoscale devices. (C) 2020 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据