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Phys. Rev. B 70, 125324 (2004) [5 pages]

Kinetic theory of quantum transport at the nanoscale

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Ralph Gebauer
The Abdus Salam International Centre for Theoretical Physics (ICTP), 34014 Trieste, Italy and INFM Democritos National Simulation Center, 34013 Trieste, Italy

Roberto Car
Department of Chemistry and Princeton Institute for the Science and Technology of Materials, Princeton University, Princeton, New Jersey 08540, USA

Received 7 May 2004; revised 9 July 2004; published 30 September 2004

We present a quantum-kinetic scheme for the calculation of non-equilibrium transport properties in nanoscale systems. The approach is based on a Liouville-master equation for a reduced density operator and represents a generalization of the well-known Boltzmann kinetic equation. The system, subject to an external electromotive force, is described using periodic boundary conditions. We demonstrate the feasibility of the approach by applying it to a double-barrier resonant tunneling structure.

© 2004 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.70.125324
DOI:
10.1103/PhysRevB.70.125324
PACS:
73.63.−b, 72.10.Bg, 71.15.Pd