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  Nonadiabatic Electron Dynamics in Tunneling Junctions: Lattice Exchange-Correlation Potential

Covito, F., Rubio, A., & Eich, F. G. (2020). Nonadiabatic Electron Dynamics in Tunneling Junctions: Lattice Exchange-Correlation Potential. Journal of Chemical Theory and Computation, 16(1), 295-301. doi:10.1021/acs.jctc.9b00893.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0005-7A4E-C Version Permalink: http://hdl.handle.net/21.11116/0000-0005-7A4F-B
Genre: Journal Article

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acs.jctc.9b00893.pdf (Publisher version), 797KB
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acs.jctc.9b00893.pdf
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This is an open access article published under a Creative Commons Attribution (CC-Y) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.
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2019
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© American Chemical Society

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https://dx.doi.org/10.1021/acs.jctc.9b00893 (Publisher version)
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 Creators:
Covito, F.1, 2, Author              
Rubio, A.1, 2, Author              
Eich, F. G.1, 2, Author              
Affiliations:
1Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
2Center for Free Electron Laser Science, ou_persistent22              

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 Abstract: The search for exchange-correlation functionals going beyond the adiabatic approximation has always been a challenging task for time-dependent density-functional theory. Starting from known results and using symmetry properties, we put forward a nonadiabatic exchange-correlation functional for lattice models describing a generic transport setup. We show that this functional reduces to known results for a single quantum dot connected to one or two reservoirs and furthermore yields the adiabatic local-density approximation in the static limit. Finally, we analyze the features of the exchange-correlation potential and the physics it describes in a linear chain connected to two reservoirs where the transport is induced by a bias voltage applied to the reservoirs. We find that the Coulomb blockade is correctly described for a half-filled chain, while additional effects arise as the doping of the chain changes.

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Language(s): eng - English
 Dates: 2019-09-062019-11-182020-01-14
 Publication Status: Published in print
 Pages: 7
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1021/acs.jctc.9b00893
 Degree: -

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Project name : We acknowledge financial support from the European Research Council (ERC-2015-AdG-694097) and Grupos Consolidados (IT1249-19).
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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: 16 (1) Sequence Number: - Start / End Page: 295 - 301 Identifier: ISSN: 1549-9618
CoNE: https://pure.mpg.de/cone/journals/resource/111088195283832