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Implementing the Keldysh formalism into the ab initio Gaussian Embedded Cluster Method for the calculation of quantum transport

E. Louis·J. A. Verges·J. J. Palacios·A. J. Perez-Jimenez·E. SanFabian
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Abstract

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.

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E. Louis, J. A. Verges, J. J. Palacios, A. J. Perez-Jimenez, E. SanFabian. 2002-12-05. Implementing the Keldysh formalism into the ab initio Gaussian Embedded Cluster Method for the calculation of quantum transport. https://arxiv.org/abs/cond-mat/0212115

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