2006/09/30 by San-Huang Ke, Harold U. Baranger, Weitao Yang · 1 citation
Chemistry · Engineering · Physics and Astronomy · #Electrochemical Analysis and Applications #Molecular Junctions and Nanostructures #Quantum and electron transport phenomena #cond-mat.mes-hall #cond-mat.mtrl-sci
paper · pdf · doi:10.1063/1.2743004
published as J. Chem. Phys. 126, 201012 (2007) · 4 pages, published version, substantially revised discussion and revisions for clarity
openalex publication_date 2007/05/25 · arxiv created 2009/08/23 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
The effect of the exchange-correlation potential in ab initio electron transport calculations is investigated by constructing optimized effective potentials using different energy functionals or the electron density from second-order perturbation theory. The authors calculate electron transmission through two atomic chain systems, one with charge transfer and one without. Dramatic effects are caused by two factors: changes in the energy gap and the self-interaction error. The error in conductance caused by the former is about one order of magnitude while that caused by the latter ranges from several times to two orders of magnitude, depending on the coupling strength and charge transfer. The implications for accurate quantum transport calculations are discussed.