[Todos] Seminario: QUANTUM TRANSPORT

[Damian Ariel Scherlis Perel]

                   Miércoles 10 de diciembre - 15 hs

                               Aula Bush
     Departamento de Química Inorgánica, Analítica y Química Física
                           Primer Piso Pab II

                             PABLO ORDEJON
    Centre d'Investigació en Nanociència i Nanotecnologia (CSIC-ICN)
                     Campus de la U.A.B - Barcelona


APPLICATIONS OF FIRST PRINCIPLES SIMULATIONS OF QUANTUM TRANSPORT

I will describe the TranSIESTA method to calculate the electronic transport properties of
nanoscale devices out of equilibrium. The method is based on a Non-Equilibrium Green's
Function formulation of the transport problem, together with a Density Functional Theory
description of the electronic potential. I will briefly discuss the basic features of the method,
and also its limitations and shortcomings, and then I will mainly present examples of
different applications in the context of Scanning Tunneling Spectroscopy (STS), molecular
bridges, and solid state ferroelectric tunneling junctions.

Acknowledgements: Work done in collaboration with F. D. Novaes, N.
Lorente, M. Cobian,
S. García-Gil, J. Iñiguez, Ph. Ghosez and C. Tabares.