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

Gianluca Stefanucci, Carl-Olof Almbladh

Research output: Contribution to journalArticlepeer-review

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.
Original languageEnglish
Pages (from-to)17-24
Journalournal of Physics Conference Series
Volume35
Publication statusPublished - 2006

Subject classification (UKÄ)

  • Condensed Matter Physics

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