@article{70448ea047244df59d4b48ae45c03e0f,
title = "First-principles electronic transport calculations in finite elongated systems: A divide and conquer approach",
abstract = "We present a first-principles method for the evaluation of the transmittance probability and the coherent conductance through elongated systems composed of a repeating molecular unit and terminated at both ends. Our method is based on a divide and conquer approach in which the Hamiltonian of the elongated system can be represented by a block tridiagonal matrix, and therefore can be readily inverted. This allows us to evaluate the transmittance and the conductance using first-principles electronic structure methods without explicitly performing calculations involving the entire system. A proof of concept model based on a trans-polyacetylene chain bridging two aluminum leads indicates that our divide and conquer approach is able to capture all the features appearing in the transmittance probability curves obtained by a full scale calculation.",
author = "Oded Hod and Peralta, {Juan E.} and Scuseria, {Gustavo E.}",
note = "Funding Information: This research was supported by the National Science Foundation under Grant No. CHE-0457030 and the Welch Foundation. One of the authors (O.H.) would like to thank the generous financial support of the Rothschild and Fulbright foundations, Dr. Ben Janesko for fruitful discussions, and Randy Crawford for help with technical issues regarding the Rice Terascale Cluster. Part of the computational time employed in this work was provided by the Rice Terascale Cluster funded by NSF under Grant No. EIA-0216467, Intel, and HP.",
year = "2006",
doi = "10.1063/1.2349482",
language = "אנגלית",
volume = "125",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics",
number = "11",
}