Calculation of the current response in a nanojunction for an arbitrary time-dependent bias: application to the molecular wire

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Title: Calculation of the current response in a nanojunction for an arbitrary time-dependent bias: application to the molecular wire
Author(s): MacKinnon, A
Ridley, M
Kantorovich, L
Item Type: Conference Paper
Abstract: PAPER • OPEN ACCESS Calculation of the current response in a nanojunction for an arbitrary time-dependent bias: application to the molecular wire Michael Ridley1,2, Angus MacKinnon2 and Lev Kantorovich1 Published under licence by IOP Publishing Ltd Journal of Physics: Conference Series, Volume 696, Number 1 Article PDF 12 Total downloads Export citation and abstract BibTeX RIS Share this article Article information Abstract Recently [Phys. Rev. B 91, 125433 (2015)] we derived a general formula for the time-dependent quantum electron current through a molecular junction subject to an arbitrary time-dependent bias within the Wide Band Limit Approximation (WBLA) and assuming a single particle Hamiltonian. Here we present an efficient numerical scheme for calculating the current and particle number. Using the Padé expansion of the Fermi function, it is shown that all frequency integrals occurring in the general formula for the current can be removed analytically. When the bias in the reservoirs is assumed to be sinusoidal it is possible to manipulate the general formula into a form containing only summations over special functions. To illustrate the method, we consider electron transport through a one-dimensional molecular wire coupled to two leads subject to out-of-phase biases. We also investigate finite size effects in the current response and particle number that result from the switch-on of this bias.
Publication Date: 31-Mar-2016
Date of Acceptance: 9-Feb-2016
URI: http://hdl.handle.net/10044/1/31047
DOI: https://dx.doi.org/10.1088/1742-6596/696/1/012017
ISSN: 1742-6588
Publisher: IOP Publishing: Conference Series
Journal / Book Title: Journal of Physics: Conference Series
Volume: 696
Issue: 1
Copyright Statement: Content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI.
Conference Name: Progress in Non-equilibrium Green’s Functions (PNGF VI)
Keywords: 02 Physical Sciences
09 Engineering
Publication Status: Published
Start Date: 2015-08-17
Finish Date: 2015-08-21
Conference Place: Lund, Sweden
Appears in Collections:Condensed Matter Theory
Physics
Faculty of Natural Sciences



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