A Cartesian Quasi-classical Model to Nonequilibrium Quantum Transport: The Anderson Impurity Model

Bin Li, Tal J. Levy, David W. H. Swenson, Eran Rabani, William H. Miller

Published 2012-12-11Version 1

We apply the recently proposed quasi-classical approach for a second quantized many-electron Hamiltonian in Cartesian coordinates [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 for the flaws of our recently proposed mapping using action-angle variables. When electron-electron interactions are included, higher order schemes are required to map the two-electron integrals, leading to semi-quantitative results for the Anderson impurity model. In particular, we show that the current mapping is capable of capturing qualitatively the Coulomb blockade effect.