We have developed a method based on the embedded Kadanoff-Baym equations to study the time evolution of open and inhomogeneous systems. The equation of motion for the Green's function on the Keldysh contour is solved using different conserving many-body approximations for the self-energy. Our formulation incorporates basic conservation laws, such as particle conservation, and includes both initial correlations and initial embedding effects, without restrictions on the time-dependence of the external driving field. We present results for the time-dependent density, current and dipole moment for a correlated tight binding chain connected to one-dimensional non-interacting leads exposed to DC and AC biases of various forms. We find that the self-consistent 2B and GW approximations are in extremely good agreement with each other at all times, for the long-range interactions that we consider. In the DC case we show that the oscillations in the transients can be understood from interchain and lead-chain transitions in the system and find that the dominant frequency corresponds to the HOMO-LUMO transition of the central wire. For AC biases with odd inversion symmetry odd harmonics to high harmonic order in the driving frequency are observed in the dipole moment, whereas for asymmetric applied bias also even harmonics have considerable intensity. In both cases we find that the HOMO-LUMO transition strongly mixes with the harmonics leading to harmonic peaks with enhanced intensity at the HOMO-LUMO transition energy.
We have developed a method based on the embedded Kadanoff-Baym equations to study the time evolution of open and inhomogeneous systems. The equation of motion for the Green's function on the Keldysh contour is solved using different conserving many-body approximations for the self-energy. Our formulation incorporates basic conservation laws, such as particle conservation, and includes both initial correlations and initial embedding effects, without restrictions on the time-dependence of the external driving field. We present results for the time-dependent density, current and dipole moment for a correlated tight binding chain connected to one-dimensional non-interacting leads exposed to DC and AC biases of various forms. We find that the self-consistent 2B and GW approximations are in extremely good agreement with each other at all times, for the long-range interactions that we consider. In the DC case we show that the oscillations in the transients can be understood from interchain and lead-chain transitions in the system and find that the dominant frequency corresponds to the HOMO-LUMO transition of the central wire. For AC biases with odd inversion symmetry odd harmonics to high harmonic order in the driving frequency are observed in the dipole moment, whereas for asymmetric applied bias also even harmonics have considerable intensity. In both cases we find that the HOMO-LUMO transition strongly mixes with the harmonics leading to harmonic peaks with enhanced intensity at the HOMO-LUMO transition energy.
In this thesis the electron transport through interacting quantum wires is studied.The time-dependent properties of the system are investigated by using the non-equilibrium Green function technique.This technique provides a way to include ultra-fast timedependent processes, arbitrary strong external fields and also brings forward an effective treatment of electron-electron and electron-phonon interactions.The electronelectron interactions are included via various self-energy approximations at Hartree-Fock, second-order Born and GW levels.These approximations are called conserving since they fulfill the physical conservation laws like the charge conservation law.The interacting central system is coupled to one-dimensional tight-binding leads, which are considered effectively as noninteracting.The system is perturbed by a bias voltage after which the time-evolution of the system is followed by Kadanoff-Baym equations.The non-equilibrium steady-state value of the current depends on the used self-energy approximation, which indicates the importance of the history-dependence in the calculation of current.This is an important observation in the aspect of time-dependent density functional theory, since it is one indication for the need of functionals with memory.The steady-state current is independent of the initial state, which is in accordance with the memory-loss theorem.The transient current shows small oscillations, which are consequence of the density oscillations especially in the first and last site.The density oscillations in the sites are effect of the electron transition from the lead to the central system and vice versa.
We propose a time-dependent many-body approach to study the short-time dynamics of correlated electrons in quantum transport through nanoscale systems contacted to metallic leads. This approach is based on the time propagation of the Kadanoff-Baym equations for the nonequilibrium many-body Green's function of open and interacting systems out of equilibrium. An important feature of the method is that it takes full account of electronic correlations and embedding effects in the presence of time-dependent external fields, while at the same time satisfying the charge conservation law. The method further extends the Meir-Wingreen formula to the time domain for initially correlated states. We study the electron dynamics of a correlated quantum wire attached to two-dimensional leads exposed to a sudden switch on of a bias voltage using conserving many-body approximations at Hartree-Fock, second Born and GW level. We obtain detailed results for the transient currents, dipole moments, spectral functions, charging times, and the many-body screening of the quantum wire as well as for the time-dependent density pattern in the leads, and we show how the time dependence of these observables provides a wealth of information on the energy level structure of the quantum wire out of equilibrium. For moderate interaction strengths the second Born and GW results are in excellent agreement at all times. We find that many-body effects beyond the Hartree-Fock approximation have a large effect on the qualitative behavior of the system and lead to a bias-dependent gap closing and quasiparticle broadening, shortening of the transient times and washing out of the step features in the current-voltage curves.
We have developed a time-propagation scheme for the Kadanoff-Baym equations for general inhomogeneous systems. These equations describe the time evolution of the nonequilibrium Green function for interacting many-body systems in the presence of time-dependent external fields. The external fields are treated nonperturbatively whereas the many-body interactions are incorporated perturbatively using Phi-derivable self-energy approximations that guarantee the satisfaction of the macroscopic conservation laws of the system. These approximations are discussed in detail for the time-dependent Hartree-Fock, the second Born, and the GW approximation.
We study time-dependent quantum transport through a correlated double quantum dot (DQD) model system by means of time propagation of the nonequilibrium many-body Green's function. The theory is an extension of the Kadanoff-Baym approach for finite inhomogeneous systems ( Phys. Rev. Lett. , 98 (2007) 153004) to open inhomogeneous systems and generalizes the Meir-Wingreen formula to include initial correlations and memory effects. Important features of the theory are 1) the possibility to study the ultrafast dynamics of transients and other time-dependent regimes and 2) the inclusion of exchange and correlation effects in a conserving approximation scheme. We calculate time-dependent local currents and densities for different many-body approximations and highlight the role of initial correlations and memory effects on the transient dynamics. Furthermore we show that coherent charge oscillations on the DQD are strongly affected by the confined Coulomb interaction and can be directly related to the local equilibrium spectral density.
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).
The effects of long-range interactions in quantum transport are still largely unexplored, mainly due to the difficulty of devising efficient embedding schemes. In this work we present a substantial progress in the interacting resonant level model by reducing the problem to the solution of Kadanoff-Baym-like equations with a correlated embedding self-energy. The method allows us to deal with short- and long-range interactions and is applicable from the transient to the steady-state regime. Furthermore, memory effects are consistently incorporated and the results are not plagued by negative densities or non-conservation of the electric charge. We employ the method to calculate densities and currents with long-range interactions appropriate to low-dimensional leads, and show the occurrence of a jamming effect which drastically reduces the screening time and suppresses the zero-bias conductance. None of these effects are captured by short-range dot-lead interactions.