Quantum transport: the Non-Equilibrium Green's Function formalism

Maicol A. Ochoa, Michael Galperin, Mark A. Ratner

Prasenjit Dutt, Jens Koch, Jong E. Han +1 more

M Ridley, N. Walter Talarico, Daniel Karlsson +2 more

Abstract We review one of the most versatile theoretical approaches to the study of time-dependent correlated quantum transport in nano-systems: the non-equilibrium Green’s function (NEGF) formalism. Within this formalism, one can treat, on the same footing, inter-particle interactions, external drives and/or perturbations, and coupling to baths with a (piece-wise) continuum set of degrees of freedom. After a historical overview on the theory of transport in quantum systems, we present a modern introduction of the NEGF approach to quantum transport. We discuss the inclusion of inter-particle interactions using diagrammatic techniques, and the use of the so-called embedding and inbedding techniques which take the bath couplings into account non-perturbatively. In various limits, such as the non-interacting limit and the steady-state limit, we then show how the NEGF formalism elegantly reduces to well-known formulae in quantum transport as special cases. We then discuss non-equilibrium transport in general, for both particle and energy currents. Under the presence of a time-dependent drive—encompassing pump–probe scenarios as well as driven quantum systems—we discuss the transient as well as asymptotic behavior, and also how to use NEGF to infer information on the out-of-equilibrium system. As illustrative examples, we consider model systems general enough to pave the way to realistic systems. These examples encompass one- and two-dimensional electronic systems, systems with electron–phonon couplings, topological superconductors, and optically responsive molecular junctions where electron–photon couplings are relevant.

Bedřich Velicky´, Anděla Kalvová, and V Spicka

Construction of the electron quantum transport equations from Non-Equilibrium Green's Functions is presently based on Reconstruction Theorems, reducing full description of a non-equilibrium system to a dynamic theory in terms of one-particle quantities. This approach, stemming from the original Kadanoff-Baym Ansatz, and based on a suitably renormalized NGF formalism, can be brought to a close parallel with the Time Dependent Density Functional Theory. This concerns, in particular, the role of correlations at a finite initial time. A universal treatment of these initial conditions is possible for the switch-on states, while more general initial states have so far to be treated individually.

Prasenjit Dutt, Jens Koch, Chung‐Hou Chung +2 more