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  Transient Charge and Energy Flow in the Wide-Band Limit

Covito, F., Eich, F. G., Tuovinen, R., Sentef, M. A., & Rubio, A. (2018). Transient Charge and Energy Flow in the Wide-Band Limit. Journal of Chemical Theory and Computation, 14(5), 2495-2504. doi:10.1021/acs.jctc.8b00077.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-ABEE-3 Version Permalink: http://hdl.handle.net/21.11116/0000-0004-B80C-0
Genre: Journal Article

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Transient Charge and Energy Flow in the Wide-Band Limit_goldenOA.pdf (Publisher version), 2MB
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Transient Charge and Energy Flow in the Wide-Band Limit_goldenOA.pdf
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https://dx.doi.org/10.1021/acs.jctc.8b00077 (Publisher version)
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https://arxiv.org/abs/1801.08440 (Preprint)
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 Creators:
Covito, F.1, Author              
Eich, F. G.1, Author              
Tuovinen, R.2, Author              
Sentef, M. A.2, Author              
Rubio, A.1, 3, 4, 5, Author              
Affiliations:
1Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
2Theoretical Description of Pump-Probe Spectroscopies in Solids, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_3012828              
3Center for Free-Electron Laser Science, ou_persistent22              
4Center for Computational Quantum Physics (CCQ), The Flatiron Institute, ou_persistent22              
5Nano-Bio Spectroscopy Group, Departamento de Fisica de Materiales, Universidad del País Vasco, ou_persistent22              

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 Abstract: The wide-band limit is a commonly used approximation to analyze transport through nanoscale devices. In this work we investigate its applicability to the study of charge and heat transport through molecular break junctions exposed to voltage biases and temperature gradients. We find by comparative simulations that while the wide-band-limit approximation faithfully describes the long-time charge and heat transport, it fails to characterize the short-time behavior of the junction. In particular, we show that the charge current flowing through the device shows a discontinuity when a temperature gradient is applied, while the energy flow is discontinuous when a voltage bias is switched on and even diverges when the junction is exposed to both a temperature gradient and a voltage bias. We provide an explanation for this pathological behavior and propose two possible solutions to this problem.

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Language(s): eng - English
 Dates: 2018-01-262018-04-162018-05
 Publication Status: Published in print
 Pages: 10
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1021/acs.jctc.8b00077
arXiv: 1801.08440
 Degree: -

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Project name : F.G.E. has received funding from the European Union’s Framework Programme for Research and Innovation Horizon 2020 (2014-2020) under the Marie Skłodowska-Curie Grant Agreement No. 701796. R.T. and M.A.S. acknowledge funding by the DFG through the Emmy Noether programme (SE 2558/2-1). A.R. acknowledges financial support from the European Research Council (ERC-2015-AdG-694097) and Grupos Consolidados (IT578-13).
Grant ID : 701796
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)

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Title: Journal of Chemical Theory and Computation
  Other : J. Chem. Theory Comput.
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: - Volume / Issue: 14 (5) Sequence Number: - Start / End Page: 2495 - 2504 Identifier: Other: 1549-9618
CoNE: /journals/resource/111088195283832