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n exact ab initio theory of quantum transport using TDDFT and nonequilibrium Green’s functions

Stefanucci, Gianluca and Almbladh, Carl-Olof LU (2006) In ournal of Physics Conference Series 35. p.17-24
Abstract
We present an exact ab initio theory for describing the motion of interacting electrons through nanoscopic constrictions. Our theory is based on time-dependent density functional theory (TDDFT) and nonequilibrium Green functions. We consider the system electrode-device-electrode initially contacted and in equilibrium, therefore the scheme is thermodynamically consistent. Besides the steady-state responses one can also calculate physical dynamical responses. We show that the steady-state current results from a dephasing mechanism provided the electrodes are macroscopic and the device is finite. In the d.c. case, we obtain a Landauer-like formula when the effective potential of TDDFT is uniform deep inside the electrodes.
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ournal of Physics Conference Series
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35
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17 - 24
language
English
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eed11dda-329d-4be7-b00a-b9cc8b549c8e (old id 8774389)
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2016-04-04 13:18:35
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@article{eed11dda-329d-4be7-b00a-b9cc8b549c8e,
  abstract     = {{We present an exact ab initio theory for describing the motion of interacting electrons through nanoscopic constrictions. Our theory is based on time-dependent density functional theory (TDDFT) and nonequilibrium Green functions. We consider the system electrode-device-electrode initially contacted and in equilibrium, therefore the scheme is thermodynamically consistent. Besides the steady-state responses one can also calculate physical dynamical responses. We show that the steady-state current results from a dephasing mechanism provided the electrodes are macroscopic and the device is finite. In the d.c. case, we obtain a Landauer-like formula when the effective potential of TDDFT is uniform deep inside the electrodes.}},
  author       = {{Stefanucci, Gianluca and Almbladh, Carl-Olof}},
  language     = {{eng}},
  pages        = {{17--24}},
  series       = {{ournal of Physics Conference Series}},
  title        = {{n exact ab initio theory of quantum transport using TDDFT and nonequilibrium Green’s functions}},
  volume       = {{35}},
  year         = {{2006}},
}