Electronic transport calculations in the ONETEP code: Implementation and applications
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Published version
Author(s)
Bell, RA
Dubois, SM-M
Payne, MC
Mostofi, AA
Type
Journal Article
Date Issued
2015-04-12
Date Acceptance
2015-04-02
Citation
Computer Physics Communications, 2015, 193, pp.78-88
ISSN
1879-2944
Publisher
Elsevier
Start Page
78
End Page
88
Journal / Book Title
Computer Physics Communications
Volume
193
Copyright Statement
© 2015 The Authors. Published by Elsevier B.V.
This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
License URL
Subjects
Science & Technology
Technology
Physical Sciences
Computer Science, Interdisciplinary Applications
Physics, Mathematical
Computer Science
Physics
Electronic transport
Landauer-Buttiker formalism
First-principles calculation
Density-functional theory (DFT)
Linear-scaling DFT
Wannier functions
Carbon nanotubes
Molecular devices
LOCALIZED WANNIER FUNCTIONS
DENSITY-MATRIX
CONDUCTANCE
INSULATORS
METALS
Publication Status
Published