Journal
COMPUTER PHYSICS COMMUNICATIONS
Volume 212, Issue -, Pages 8-24Publisher
ELSEVIER
DOI: 10.1016/j.cpc.2016.09.022
Keywords
Density functional theory; Non equilibrium; Green function; Transport
Funding
- DIPC
- Danish Research Foundation [DNRF103]
- EU H2020 project, MaX: Materials at the eXascale Center of Excellence in Supercomputing Applications [676598]
- Basque Departamento de Educacion
- UPV/EHU [IT-756-13]
- Spanish Ministerio de Economia y Competitividad [MAT2013-46593-C6-2-P, MAT2015-66888-C3-2-R, FIS2012-37549-C05-05, FIS2015-64886-C5-4-P]
- Severo Ochoa Program for Centers of Excellence in RD [SEV-2015-0496]
- European Union FP7-ICT project PAMS [610446]
- Generalitat de Catalunya [2014 SGR 301]
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We present novel methods implemented within the non-equilibrium Green function code (NEGF) TRANSIESTA based on density functional theory (DR). Our flexible, next-generation DFT-NEGF code handles devices with one or multiple electrodes (N-e >= 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, N-e >= 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 10(6) atoms on workstation computers. The new features of both codes are demonstrated and bench-marked for relevant test systems. (C) 2016 The Authors. Published by Elsevier B.V.
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