@inbook{f112c375d0ed435f913f6897d05f0257,
title = "Reduced density matrices in Quantum electronic transport",
abstract = "To describe electron transport across single molecule tunnel junctions, it is necessary to apply open boundary conditions in conjunction with an electronic structure calculation. In this work, open boundary conditions are applied through the Wigner function leading to constraints on the one-body reduced density matrix. We discuss conditions on the reduced density matrix that lead to accurate predictions for electron currents as a voltage is applies across a molecular junction, and relate these conditions to molecular electronegativity.",
keywords = "Electron correlation, Molecular electronics, Non-equilibrium green's functions, Reduced density matrices",
author = "Bartlett, \{R. J.\} and G. Fagas and Greer, \{J. C.\}",
year = "2007",
doi = "10.1063/1.2836120",
language = "English",
isbn = "9780735404786",
series = "AIP Conference Proceedings",
number = "2",
pages = "48--51",
booktitle = "Computation in Modern Science and Engineering - Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007)",
edition = "2",
note = "International Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007 ; Conference date: 25-09-2007 Through 30-09-2007",
}