Implementing the Keldysh formalism into the ab initio Gaussian Embedded Cluster Method for the calculation of quantum transport
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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 $μ_L-μ_R=eV$, there is no need to impose an electrostatic potential $V$ drop accross the system.
4 pages, 4 figures, submitted to Physical Review B
4 pages, 4 figures, submitted to Physical Review B