Berlin 2005 – scientific programme
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HL: Halbleiterphysik
HL 7: Transporteigenschaften
HL 7.1: Talk
Friday, March 4, 2005, 10:45–11:00, TU P-N226
A Practical Scheme for Quantum Transport using Time-Dependent Density Functional Theory — •Stefan Kurth1, Gianluca Stefanucci2, Carl-Olof Almbladh2, Angel Rubio3, and Eberhard K.U. Gross1 — 1Institut für Theoretische Physik, FU Berlin, Berlin, Germany — 2Solid State Theory, Lund University, Lund, Sweden — 3Donostia International Physics Center, San Sebastian/Donostia, Spain
The Landauer formalism is a popular method to calculate the current of non-interacting electrons through a mesoscopic or nanoscopic system connected to two (or more) macroscopic electrodes in the steady-state. Here we present a time-dependent description of transport based on the time evolution of the non-interacting Schrödinger equation. We develop a numerical algorithm for the time propagation of extended states. For simple model systems, the scheme is used to compute the time-dependent current in response to an external dc or ac bias. As expected, for a dc bias the system evolves to a steady state. Using the algorithm in the framework of time-dependent density functional theory allows for the description of transport of interacting electrons beyond the Landauer formalism.