Molecular electronics and first-principles methods

Abstract

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.