2002/12/05 by E. Louis, Louis, E., J. A. Vergés +10
Chemistry · Physics and Astronomy · #Advanced Thermodynamics and Statistical Mechanics #Condensed Matter (cond-mat) #Electrochemical Analysis and Applications #FOS: Physical sciences #Spectroscopy and Quantum Chemical Studies #cond-mat
paper · pdf · doi:10.48550/arxiv.cond-mat/0212115
4 pages, 4 figures, submitted to Physical Review B
arxiv created 2002/12/05 · openalex publication_date 2002/12/05 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
We discuss the key steps that have to be followed to calculate quantum transport out of equilibrium by means of the \it ab initio Gaussian Embedded Cluster Method recently developed by the authors. Our main aim is to emphasize through several examples that, if a sufficiently large portion of the electrodes is included in the \it ab initio calculation, which does also incorporate an electrochemical potential difference μL-μR=eV, there is no need to impose an electrostatic potential V drop accross the system.