RSDFT-NEGF transport simulations in realistic nanoscale transistors
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Published:2023-06-20
Issue:5
Volume:22
Page:1181-1201
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ISSN:1569-8025
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Container-title:Journal of Computational Electronics
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language:en
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Short-container-title:J Comput Electron
Author:
Mil’nikov Gennady, Iwata Jun-ichi, Mori NobuyaORCID, Oshiyama Atsushi
Abstract
AbstractThe paper presents a device simulator for computing transport characteristics from first principles. The developed computer program effectively performs large-scale parallel calculation of quasi-one-dimensional quantum transport in realistic nanoscale devices with thousands of atoms in the cross section area of the device channel. Our simulator is based on the real-space Kohn–Sham Hamiltonian in the density functional theory and improved numerical algorithms for reducing computational burden in non-equilibrium Green’s function (NEGF) method. Several computational improvements have been introduced in constructing a reduced quantum transport model from the original Kohn-Sham Hamiltonian and implementing the R-matrix computational scheme in the NEGF simulations.
Funder
MEXT Program for Promoting Researches on the Supercomputer Fugaku Osaka University
Publisher
Springer Science and Business Media LLC
Subject
Electrical and Electronic Engineering,Modeling and Simulation,Atomic and Molecular Physics, and Optics,Electronic, Optical and Magnetic Materials
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