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J Chem Phys. 2013 Mar 14;138(10):104110. doi: 10.1063/1.4793747.

A Cartesian quasi-classical model to nonequilibrium quantum transport: the Anderson impurity model.

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  • 1Department of Chemistry and K. S. Pitzer Center for Theoretical Chemistry, University of California, and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720-1460, USA.


We apply the recently proposed quasi-classical approach for a second quantized many-electron Hamiltonian in Cartesian coordinates [B. Li and W. H. Miller, J. Chem. Phys. 137, 154107 (2012)] to correlated nonequilibrium quantum transport. The approach provides accurate results for the resonant level model for a wide range of temperatures, bias, and gate voltages, correcting the flaws of our recently proposed mapping using action-angle variables. When electron-electron interactions are included, a Gaussian function scheme is required to map the two-electron integrals, leading to quantitative results for the Anderson impurity model. In particular, we show that the current mapping is capable of capturing quantitatively the Coulomb blockade effect and the temperature dependence of the current below and above the blockade.

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