2003/01/15 by J. J. Palacios, Á. J. Pérez‐Jiménez, Palacios, J. J. +10
Chemistry · Physics and Astronomy · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #Various Chemistry Research Topics #cond-mat.mes-hall #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.cond-mat/0301270
Lecture notes of tutorial given at the Summer School Nicolas Cabrera on "Molecular Electronics" held in Miraflores (Spain), September 2002
arxiv created 2003/01/15 · openalex publication_date 2003/01/15 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We discuss the key steps that have to be followed to calculate coherent quantum transport in molecular and atomic-scale systems, making emphasis on the ab-initio Gaussian Embedded Cluster Method recently developed by the authors. We present various results on a simple system such as a clean Au nanocontact and the same nanocontact in the presence of hydrogen that illustrate the applicability of this method in the study and interpretation of a large range of experiments in the field of molecular electronics.