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Molecular junctions and molecular motors : Including Coulomb repulsion in electronic friction using nonequilibrium Green's functions

Hopjan, M. LU ; Stefanucci, G. LU ; Perfetto, E. and Verdozzi, C. LU (2018) In Physical Review B 98(4).
Abstract

We present a theory of molecular motors based on the Ehrenfest dynamics for nuclear coordinates and the adiabatic limit of the Kadanoff-Baym equations for current-induced forces. Electron-electron interactions can be systematically included through many-body perturbation theory, making the nonequilibrium Green's function formulation suitable for first-principles treatments of realistic junctions. The method is benchmarked against simulations via real-time Kadanoff-Baym equations, finding an excellent agreement. Results on a paradigmatic model of a molecular motor show that correlations can change dramatically the physical scenario by, e.g., introducing a sizable damping in self-sustained van der Pol oscillations.

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author
; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review B
volume
98
issue
4
article number
041405
publisher
American Physical Society
external identifiers
  • scopus:85050454816
ISSN
2469-9950
DOI
10.1103/PhysRevB.98.041405
language
English
LU publication?
yes
id
f2071b31-296f-4c20-a193-c6dc76fc1c91
date added to LUP
2018-08-28 14:59:58
date last changed
2025-04-04 15:29:37
@article{f2071b31-296f-4c20-a193-c6dc76fc1c91,
  abstract     = {{<p>We present a theory of molecular motors based on the Ehrenfest dynamics for nuclear coordinates and the adiabatic limit of the Kadanoff-Baym equations for current-induced forces. Electron-electron interactions can be systematically included through many-body perturbation theory, making the nonequilibrium Green's function formulation suitable for first-principles treatments of realistic junctions. The method is benchmarked against simulations via real-time Kadanoff-Baym equations, finding an excellent agreement. Results on a paradigmatic model of a molecular motor show that correlations can change dramatically the physical scenario by, e.g., introducing a sizable damping in self-sustained van der Pol oscillations.</p>}},
  author       = {{Hopjan, M. and Stefanucci, G. and Perfetto, E. and Verdozzi, C.}},
  issn         = {{2469-9950}},
  language     = {{eng}},
  month        = {{07}},
  number       = {{4}},
  publisher    = {{American Physical Society}},
  series       = {{Physical Review B}},
  title        = {{Molecular junctions and molecular motors : Including Coulomb repulsion in electronic friction using nonequilibrium Green's functions}},
  url          = {{http://dx.doi.org/10.1103/PhysRevB.98.041405}},
  doi          = {{10.1103/PhysRevB.98.041405}},
  volume       = {{98}},
  year         = {{2018}},
}