We present a non-perturbative Floquet-based non-equilibrium Green's function (NEGF) method to study electron transport in a quantum system driven simultaneously by multiple independent terms (multi-mode). We first derive the two-mode Floquet NEGF based on two-step transformations of the retarded-advanced Green's function from the Kadanoff-Baym equation. This derivation proceeds by elaborating on the expectation values of the number and current operators. The two-mode Floquet NEGF is then extended to cases with multiple drivings. The method is tested by investigating current suppression in the presence of two drivings. We show that an extra sinusoidal off-diagonal driving can cause substantial modification to the current suppression, provided careful selection of the driving frequency. Consequently, we expect that the established method has broad applications in a wide range of open quantum systems driven by complicated drivings.
We present a non-perturbative Floquet-based non-equilibrium Green's function (NEGF) method to study electron transport in a quantum system driven simultaneously by multiple independent terms (multi-mode). We first derive the two-mode Floquet NEGF based on two-step transformations of the retarded-advanced Green's function from the Kadanoff-Baym equation. This derivation proceeds by elaborating on the expectation values of the number and current operators. The two-mode Floquet NEGF is then extended to cases with multiple drivings. The method is tested by investigating current suppression in the presence of two drivings. We show that an extra sinusoidal off-diagonal driving can cause substantial modification to the current suppression, provided careful selection of the driving frequency. Consequently, we expect that the established method has broad applications in a wide range of open quantum systems driven by complicated drivings.
We derive an analytical expression for the steady-state quantum statistics of periodically driven quantum systems coupled to a bath using the nonequilibrium Green's function (NEGF) formalism. By embedding Floquet theory into NEGF, we obtain closed expressions for the retarded, advanced, and lesser Green's functions in the Floquet representation, yielding the Floquet Fermi distribution in which the steady-state occupation is expressed as a weighted sum of Fermi functions shifted by integer multiples of the driving frequency. The weights are determined solely by the Fourier components of the micromotion operator, providing a transparent interpretation of Floquet sideband occupations. Our analysis extends beyond the diagonal commuting Hamiltonians treated in earlier work, and further shows that the robust Floquet distribution remains valid for a broad class of weakly coupled bath spectral functions beyond the ideal featureless-bath approximation. Finally, we establish a Floquet version of the Landauer formula for the DC part of the current, in which the equilibrium Fermi functions are replaced by their Floquet-modified counterparts. Together, these results provide a coherent description of Floquet quantum statistics and transport in periodically driven open quantum systems.
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.
As experimental probes have matured to observe ultrafast transient and high frequency responses of materials and devices, so to have the theoretical methods to numerically and analytically simulate time- and frequency-resolved transport. In this review article, we discuss recent progress in the development of the time-dependent and frequency-dependent non-equilibrium Green function (NEGF) technique. We begin with an overview of the theoretical underpinnings of the underlying Kadanoff-Baym equations and derive the fundamental NEGF equations in the time and frequency domains. We discuss how these methods have been applied to a variety of condensed matter systems such as molecular electronics, nanoscale transistors, and superconductors. In addition, we survey the application of NEGF in fields beyond condensed matter, where it has been used to study thermalization in ultra-cold atoms and to understand leptogenesis in the early universe. Throughout, we pay special attention to the challenges of incorporating contacts and interactions, as the NEGF method is uniquely capable of accounting for such features.
The method of nonequilibrium Green functions (NEGFs) constitutes a solid framework to describe closed and open quantum systems. It captures situations far from equilibrium including arbitrary perturbations and correlations - effects higher than first order in the binary interactions. On the contrary, in the absence of external fields, it reduces to the imaginary-time Matsubara formalism. The abilities (and successes) of the method originate from its self-consistency and the conserving character of many-body approximations that are introduced by diagram technique. On this account, NEGFs have, now for a long time, brought insight into the dynamics of nuclear matter, non-ideal quantum gases and (semiconductor) plasmas. However, applications to localized, finite and strongly interacting systems have emerged only within the recent decade. The dynamical properties follow from quantum kinetic equations - the two-time Kadanoff-Baym equations for the one-particle NEGF - the numerical solution of which is the central topic of this thesis. The non-Markovian structure of these equations thereby inhibits an unlimited, gradual propagation of the nonequilibrium Green function: Any self-consistent, future dynamics of the system is tightly linked to the (complete) past by non-local self-energies. Further, the success in obtaining solutions is being diminished if the system under investigation is not isotropic or inhomogeneous and, in addition, the spatial topology (e.g., the charge carrier or spin density) needs to be resolved in time. On top of this, small isolated systems are generally not candidates showing fast decoherence which offers little hope for smooth and well-damped integration kernels. Despite these difficulties, the thesis at hand is devoted to the computation of the two-time NEGF for finite, closed systems of which ensembles of electrons bound by nuclei forming atoms or molecules are the most natural representatives. Here, in the spirit of the well-studied one-dimensional helium atom, the electron dynamics in model atoms and molecules is addressed in ab initio fashion. To render calculations possible in the first place, (i) a novel hybrid representation of the NEGF is introduced based on the conception of finite elements (FE) and the discrete variable representation (DVR), and (ii) a parallel algorithm is developed that allows for an efficient, well scalable distributed-memory computation of the full two-time Green function. The first point attributes plenty of flexibility and makes the method readily adjustable to different Hamiltonians avoiding the need to, by hand or in intricate numerical manner, calculate the whole bunch of matrix elements of one- and two-particle operators. Also, in consequence, it drastically simplifies the evaluation of self-energies. The second point makes the NEGF approach ready for large-scale, high-performance computing facilities, the resources (of computer power: mainly memory!) of which are indispensable for (some of) the calculations presented. The applicability of the developed methods is demonstrated inter alia on the basis of helium, beryllium, hydrogen and lithium hydride modeled in one spatial dimension whereby electron-electron correlations are treated in the second(-order) Born approximation. After a thorough discussion on the self-consistent ground states, the thesis focuses on the electron dynamics in the linear response regime as well as in the presence of strong external fields. Overall, to assess the the performance of the second Born approximation, the results are compared to the Hartree-Fock approximation, on the one hand, and to the exact solution of the time-(in)dependent Schrödinger equation, on the other hand. In addition, aiming at the possibility of extended time-dependent calculations, the behavior of the generalized Kadanoff-Baym ansatz is discussed.
We study quantum transport in a periodically driven (Floquet) topological system coupled to static fermionic reservoirs. Using the Floquet nonequilibrium Green's-function (NEGF) formalism we show, from exact numerics for a strip geometry, that the two-terminal (longitudinal) conductance is quantized as ∣Wε∣e2/h, while the Hall (transverse) conductance is quantized as Wεe2/h, where Wε is the Floquet winding invariant associated with the quasienergy gap at ε=0 or ε=Ω/2. Quantization is achieved only after summing over the contribution of all Floquet sidebands. We provide an analytic understanding of this Floquet conductance sum rule, by considering the Hall conductance in the weak coupling limit. In that limit, we show that the Floquet Hall conductance gets contributions from the Floquet sidebands, which includes the signs of the velocities of the edge modes. Their sum yields exact quantization, as predicted by the Floquet sum rule. We find that in a wide range of parameter regime, the convergence is fast, making observation of the sum rule and Floquet winding numbers accessible to experiments.
Within the Landauer approach to conduction discussed in the previous chapter, electron interactions have been included only at the mean-field level. This is quite a strong approximation, especially in nanojunctions, where large current densities are common. I therefore want to go beyond this level of description. I can follow two different routes. (1) I can develop a functional theory of quantum correlations via time-dependent effective single-particle equations, as I will do in Chapter 7 where I will use dynamical density-functional theories within the micro-canonical approach to conduction. (2) I can try to solve the time-dependent Schrödinger equation 1.16 – or its mixed-state version, the Liouville-von Neumann equation 1.60 – directly. Written this way, this last proposition seems hopeless. In reality, we can employ a many-body technique, known as the non-equilibrium Green's function formalism (NEGF), also referred to as the Keldysh formalism (Keldysh, 1964; Kadanoff and Baym, 1962), which allows us, at least in principle, to do just that: solve the time-dependent Schrödinger equation for an interacting many-body system exactly, from which one can, in principle, calculate the time-dependent current. This is done by solving equations of motion for specific time-dependent single-particle Green's functions, from which the physical properties of interest, such as the charge and current densities, can be obtained. I have stressed the term “time-dependent” several times, because, as I will show in a moment, the NEGF is “exact” only when one solves the time-dependent Schrödinger equation for a closed quantum system, subject to deterministic perturbations: the system is closed but not necessarily isolated. These perturbations may drive the system far away from its initial state of thermodynamic equilibrium (Keldysh, 1964).