Journal article · Preprint article
Improvements on non-equilibrium and transport Green function techniques: The next-generation TRANSIESTA
Department of Micro- and Nanotechnology, Technical University of Denmark1
Theoretical Nanoelectronics, Department of Micro- and Nanotechnology, Technical University of Denmark2
Centro de Física de Materiales3
Institut de Ciència de Materials de Barcelona4
Center for Nanostructured Graphene, Centers, Technical University of Denmark5
We present novel methods implemented within the non-equilibrium Green function code (NEGF) TRANSIESTA based on density functional theory (DFT). Our flexible, next-generation DFT–NEGF code handles devices with one or multiple electrodes (Ne≥1) with individual chemical potentials and electronic temperatures.
We describe its novel methods for electrostatic gating, contour optimizations, and assertion of charge conservation, as well as the newly implemented algorithms for optimized and scalable matrix inversion, performance-critical pivoting, and hybrid parallelization. Additionally, a generic NEGF “post-processing” code (TBTRANS/PHTRANS) for electron and phonon transport is presented with several novelties such as Hamiltonian interpolations, Ne≥1 electrode capability, bond-currents, generalized interface for user-defined tight-binding transport, transmission projection using eigenstates of a projected Hamiltonian, and fast inversion algorithms for large-scale simulations easily exceeding 106 atoms on workstation computers.
The new features of both codes are demonstrated and bench-marked for relevant test systems.
Language: | English |
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Year: | 2017 |
Pages: | 8-24 |
ISSN: | 13869485 , 00104655 and 18792944 |
Types: | Journal article and Preprint article |
DOI: | 10.1016/j.cpc.2016.09.022 |
ORCIDs: | Papior, Nick Rübner , Brandbyge, Mads and 0000-0001-7523-7641 |