Time-dependent quantum transport: an exact formulation based on TDDFT

Gianluca Stefanucci, Carl-Olof Almbladh

Published 2004-02-03, updated 2004-06-17Version 3

An exact theoretical framework based on Time Dependent Density Functional Theory (TDDFT) is proposed in order to deal with the time-dependent quantum transport in fully interacting systems. We use a \textit{partition-free} approach by Cini in which the whole system is in equilibrium before an external electric field is switched on. Our theory includes the interactions between the leads and between the leads and the device. It is well suited for calculating measurable transient phenomena as well as a.c. and other time-dependent responses. We show that the steady-state current results from a \textit{dephasing mechanism} provided the leads 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.