Molecular electronics and first-principles methods

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dc.creatorPalacios, J. J.
dc.creatorPerez-Jimenez, A. J.
dc.creatorLouis, E.
dc.creatorVerges, J. A.
dc.creatorSanFabian, E.
dc.date2003-01-15
dc.date.accessioned2026-07-07T02:49:11Z
dc.date.available2026-07-07T02:49:11Z
dc.descriptionWe 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.
dc.descriptionLecture notes of tutorial given at the Summer School Nicolas Cabrera on "Molecular Electronics" held in Miraflores (Spain), September 2002
dc.identifierhttps://arxiv.org/abs/cond-mat/0301270
dc.identifierhttp://arxiv.org/abs/cond-mat/0301270
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/20693
dc.subjectMaterials Science
dc.subjectMesoscale and Nanoscale Physics
dc.titleMolecular electronics and first-principles methods
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