Time-dependent quantum mechanics provides an intuitive picture of particle propagation in external fields. Semiclassical methods link the classical trajectories of particles with their quantum mechanical propagation. Many analytical results and a variety of numerical methods have been developed to solve the time-dependent Schroedinger equation. The time-dependent methods work for nearly arbitrarily shaped potentials, including sources and sinks via complex-valued potentials. Many quantities are measured at fixed energy, which is seemingly not well suited for a time-dependent formulation. Very few methods exist to obtain the energy-dependent Green function for complicated potentials without resorting to ensemble averages or using certain lead-in arrangements. Here, we demonstrate in detail a time-dependent approach, which can accurately and effectively construct the energy-dependent Green function for very general potentials. The applications of the method are numerous, including chemical, mesoscopic, and atomic physics.
Here we address two nonequilibrium Green's functions approaches for a resonant tunneling structure under a sudden switch of a bias. Our aim is to stress that the time-dependent Keldysh formulation of Jauho, Wingreen and Meir, and the partition-free scheme of Stefanucci and Almbladh are formally equivalent in the ubiquitous case of wide-band limit and noninteracting electrons, if leads and dot are in equilibrium before the time-dependent perturbation. We develop explicit closed formulas of the lesser Green's function and time-dependent current, reminding that the different integration limits pr…
An accurate simulation of Green's function and self-energy function of non-interacting electrons in disordered graphenes are performed. Fundamental physical quantities such as the elastic relaxation time τe, the phase velocity vp, and the group velocity vg are evaluated. New features around the Dirac point are revealed, showing hints that multi-scattering induced hybridization of Bloch states plays an important role in the vicinity of the Dirac point.
The Lang-Firsov Hamiltonian, a well-known solvable model of interacting fermion-boson system with sideband features in the fermion spectral weight, is generalized to have the time-dependent fermion-boson coupling constant. We show how to derive the two-time Green's function for the time-dependent problem in the adiabatic limit, defined as the slow temporal variation of the coupling over the characteristic oscillator period. The idea we use in deriving the Green's function is akin to the use of instantaneous basis states in solving the adiabatic evolution problem in quantum mechanics. With such…
Time-dependent nonequilibrium Green's functions (TDNEGF) are shown to provide a flexible, effective tool for the description of quantum mechanical single particle scattering on a spatially localized, time-dependent potential. Focusing on numerical methods, arbitrary space and time dependence of the potential can be treated, provided it is zero before an initial time instant. In this case, appropriate version of the Dyson and Keldysh equations lead to a transparent description with clear physical interpretation. The interaction of a short laser pulse and an electron propagating initially in fre…
Transport in superconducting heterostructures is very successfully described with quasiclassical Green's functions augmented by microscopically derived boundary conditions. However, so far the spin-dependence is in the diffusive approach included only for limiting cases. Here, we derive the fully spin-dependent boundary condition completing the Usadel equation and the circuit theory. Both, material specific spin-degrees of freedom and spin-dependent interface effects, i.e. spin-mixing and polarization of the transmission coefficients are treated exactly. This opens the road to accurately descr…
This paper is devoted to the study and interpretation of the spectral function $\mathbf{A}(ω, T)$ of the Keldysh nonequilibrium Green's function. The spatial diagonal of the spectral function is often interpreted as a time-dependent local density of states. We show that this object can take negative values implying that a simple probability interpretation as a time-dependent density of states is not possible. The same issue also occurs for the Wigner function $P(x,p)$ where it is solved by taking the uncertainty principle into account. We follow the same path and incorporate the time-energy un…
Motivated by recent experiments observing spin-orbit torque (SOT) acting on the magnetization $\vec{m}$ of a ferromagnetic (F) overlayer on the surface of a three-dimensional topological insulator (TI), we investigate the origin of the SOT and the magnetization dynamics in such systems. We predict that lateral F/TI bilayers of finite length, sandwiched between two normal metal leads, will generate a large antidamping-like SOT per very low charge current injected parallel to the interface. The large values of antidamping-like SOT are {\it spatially localized} around the transverse edges of the …
This paper gives an introduction to the Keldysh formalism, with emphasis on its usefulness in time-dependent density functional theory. In the first part we introduce the Keldysh contour and the one-particle Green function defined on this contour. We then discuss how to combine and manipulate functions with time-arguments on the contour. The effects of electron-electron interaction can be taken systematically into account, as we illustrate by propagating the Kadanoff-Baym equations for the second-order self-energy approximation. It is important to use conserving approximations such that the ev…
We propose a description of nonequilibrium systems via a simple protocol that combines exchange-correlation potentials from density functional theory with self-energies of many-body perturbation theory. The approach, aimed to avoid double counting of interactions, is tested against exact results in Hubbard-type systems, with respect to interaction strength, perturbation speed and inhomogeneity, and system dimensionality and size. In many regimes, we find significant improvement over adiabatic time dependent density functional theory or second Born nonequilibrium Green's function approximations…
We develop a time-dependent Hartree-Fock approximation that is appropriate for Bose-condensed systems. Defining a {\it depletion Green's function} allows the construction of condensate and depletion particle densities from eigenstates of a single time-dependent Hamiltonian, guaranteeing that our approach is a conserving approximation. The poles of this Green's function yield the energies of number-changing excitations for which the condensate particle number is held fixed, which we show has a gapped spectrum in the superfluid state. The linearized time-dependent version of this has poles at th…
We study a system of two non-interacting quantum wires with fermions of opposite chirality with a point contact junction at the origin across which tunneling can take place when an arbitrary time-dependent bias between the wires is applied. We obtain the exact dynamical non-equilibrium Green function by solving Dyson's equation analytically. Both the space-time dependent two and four-point functions are written down in a closed form in terms of simple functions of position and time. This allows us to obtain, among other things, the I-V characteristics for an arbitrary time-dependent bias. Our …
We investigate the influence of a time dependent, homogeneous electric field on scattering properties of non-interacting electrons in an arbitrary static potential. We develop a method to calculate the (Keldysh) Green's function in two complementary approaches. Starting from a plane wave basis, a formally exact solution is given in terms of the inverse of a matrix containing infinitely many 'photoblocks' which can be evaluated approximately by truncation. In the exact eigenstate basis of the scattering potential, we obtain a version of the Floquet state theory in the Green's functions language…
This research demonstrates analytical time-dependent non-equilibrium green function (TD-NEGF) algorithms to investigate dynamical functionalities of quantum devices, especially for photon-assisted transports. Together with the lumped element model, we also study the effects of transiently-transferring charges to reflect the non-conservation of charges in open quantum systems, and implement numerical calculations in hetero-junction systems composed of functional quantum devices and electrode-contacts (to the environment). The results show that (i) the current calculation by the analytical algor…
The conventional Landau-Lifshitz-Gilbert (LLG) equation is a widely used tool to describe dynamics of local magnetic moments, viewed as classical vectors of fixed length, with their change assumed to take place simultaneously with the cause. Here we demonstrate that recently developed [M. D. Petrović {\em et al.}, {\tt arXiv:1802.05682}] self-consistent coupling of the LLG equation to time-dependent quantum-mechanical description of electrons microscopically generates time-retarded damping in the LLG equation described by a memory kernel which is also spatially dependent. For sufficiently slow…
In this paper, spin-dependent transport through a spin diode composed of a quantum dot coupled to a normal metal and a ferromagnetic lead is studied. The current polarization and the spin accumulation are analyzed using the equations of motion method within the nonequilibrium Green's function formalism. We present a suitable method for computing Green's function without carrying out any self-consistent calculation. The influence of coupling strength and magnetic field on the spin current is studied and observed that this device cannot work as a spin diode under certain conditions.
We study the Keldysh Green's function of the Weyl-fermion surface state of the three-dimensional topological insulator coupled with a space-time dependent magnetization in the gradient expansion. Based on it we analyze the electric charge and current densities as well as the energy density and current induced by spatially and temporally slowly-varying magnetization fields. We show that all the above quantities except the energy current are generated by the emergent electromagnetic fields. The energy current emerges as the circular current reflecting the spatial modulation of an induced gap of …
We present a conceptually simple method for treating electron-phonon scattering and phonon limited mobilities. By combining Green's function based transport calculations and molecular dynamics (MD), we obtain a temperature dependent transmission from which we evaluate the mobility. We validate our approach by comparing to mobilities and conductivies obtained by the Boltzmann transport equation (BTE) for different bulk and one-dimensional systems. For bulk silicon and gold we successfully compare against experimental values. We discuss limitations and advantages of each of the computational app…
The electronic structure of organic-inorganic interfaces often feature resonances originating from discrete molecular orbitals coupled to continuum lead states. An example are molecular junctions, individual molecules bridging electrodes, where the shape and peak energy of such resonances dictate junction conductance, thermopower, I-V characteristics and related transport properties. In molecular junctions where off-resonance coherent tunneling dominates transport, resonance peaks in the transmission function are often assumed to be Lorentzian functions with an energy-independent broadening pa…
We review a recent theoretical development based on non-equilibrium Green's function formalism to study heat transport in nanomechanical devices modeled by phononic systems of coupled quantum oscillators driven by ac forces and connected to phononic reservoirs. We present the relevant equations to calculate the heat currents flowing along different regions of the setup, as well as the power developed by the time-dependent forces. We also present different strategies to evaluate the Green's functions exactly or approximately within the weak driving regime. We finally discuss the different mecha…
The quasiclassical theory of superconductivity provides the most successful description of diffusive heterostructures comprising superconducting elements, namely, the Usadel equations for isotropic Green's functions. Since the quasiclassical and isotropic approximations break down close to interfaces, the Usadel equations have to be supplemented with boundary conditions for isotropic Green's functions (BCIGF), which are not derivable within the quasiclassical description. For a long time, the BCIGF were available only for spin-degenerate tunnel contacts, which posed a serious limitation on the…
The energy spectrum of bosonic excitations from a condensate is given by the spectrum of a non-Hermitian Hamiltonian constructed from a bosonic Bogoliubov-de Gennes (BdG) Hamiltonian in general even though the system is essentially Hermitian. In other words, two types of non-Hermiticity can coexist: one from the bosonic BdG nature and the other from the open quantum nature. In this paper, we propose boundary-dependent dynamical instability. We first define the bosonic dissipative BdG Hamiltonian in terms of Green's function in Nambu space and discuss the correct particle-hole symmetry of the c…
We discuss an extension of our earlier work on the time-dependent Landauer--Büttiker formalism for noninteracting electronic transport. The formalism can without complication be extended to superconducting central regions since the Green's functions in the Nambu representation satisfy the same equations of motion which, in turn, leads to the same closed expression for the equal-time lesser Green's function, i.e., for the time-dependent reduced one-particle density matrix. We further write the finite-temperature frequency integrals in terms of known special functions thereby considerably speedi…
Electron transport properties in nanostructures can be modeled, for example, by using the semiclassical Wigner formalism or the quantum mechanical Green's functions formalism. We compare the performance and the results of these methods in the case of magnetic resonant-tunneling diodes. We have implemented the two methods within the self-consistent spin-density-functional theory. Our numerical implementation of the Wigner formalism is based on the finite-difference scheme whereas for the Green's function formalism the finite-element method is used. As a specific application, we consider the dev…
The interaction with time-dependent external fields, especially the interplay between time-dependent driving and quantum correlations, changes the familiar picture of electron transport through nanoscale systems. Although the exact solution of the problem of AC quantum transport of noninteracting electrons has been known for more than two decades, the treatment of correlated particles presents a significant theoretical challenge. In this paper, using the perturbative separation of fast electron tunnelling and slow driving time-scales, we developed a practical approach for time-dependent quantu…
The steady-state electronic transport across periodically driven systems can be efficiently addressed using Landauer-Büttiker formalism. The time-dependent nonequilibrium Green's function theory then may be adapted for developing direct and universal calculation schemes. Here we propose an alternative scheme to carry out the calculations. The idea is based on treating the transport problem in frequency domain and designing Green's functions for the corresponding Hamiltonians rewritten in Floquet-Sambe formalism. We show that within our approach the expressions for time-periodic currents and de…
A nonequilibrium Green's functions (NEGF) approach for spatially inhomogeneous, strongly correlated artificial atoms is presented and applied to compute the time-dependent properties while starting from a (correlated) initial few-electron state at finite temperatures. In the regime of moderate to strong coupling, we consider the Kohn mode of a three-electron system in a parabolic confinement excited by a short pulsed classical laser field treated in dipole approximation. In particular, we numerically confirm that this mode is preserved within a conserving (e.g. Hartree-Fock or second Born) the…
The nonequilibrium spectral properties of the Anderson impurity model with a chemical potential bias are investigated within a numerically exact real time quantum Monte Carlo formalism. The two-time correlation function is computed in a form suitable for nonequilibrium dynamical mean field calculations. Additionally, the evolution of the model's spectral properties are simulated in an alternative representation, defined by a hypothetical but experimentally realizable weakly coupled auxiliary lead. The voltage splitting of the Kondo peak is confirmed and the dynamics of its formation after a co…
The time-dependent transport through a nano-scale device, consisting of a single spin-degenerate orbital with on-site Coulomb interaction, coupled to two leads, is investigated. Various gate and bias voltage time-dependences are considered. The key and new point lies in the proposed way to avoid the difficulties of the usual heavy computation when dealing with two time Green's functions within Keldysh formalism. The time-dependent retarded dot Green's functions are evaluated, in an efficient manner within a non-canonical Hubbard I approximation. Calculations of the time-dependent current are t…
The second-order Green's function method (GF2) was shown recently to be an accurate self-consistent approach for electronic structure of correlated systems since the self-energy accounts for both the weak and some of the strong correlation. The numerical scaling of GF2 is quite steep however, $O({N^5})$ (where the pre-factor is often hundreds), effectively preventing its application to large systems. Here, we develop a stochastic approach to GF2 (sGF2) where the self-energy is evaluated by a random-vector decomposition of Green's functions so that the dominant part of the calculation scales qu…
Within the framework of time-dependent density functional theory combined with the Korringa-Kohn-Rostoker Green function formalism, we present a real space methodology to investigate dynamical magnetic excitations from first-principles. We set forth a scheme which enables one to deduce the correct effective Coulomb potential needed to preserve the spin-invariance signature in the dynamical susceptibilities, i.e. the Goldstone mode. We use our approach to explore the spin dynamics of 3d adatoms and different dimers deposited on a Cu(001) with emphasis on their decay to particle-hole pairs.
Motivated by observation of very high tunnel magnetoresistance (TMR) in Fe-MgO-Fe magnetic tunnel junction devices, we propose a theoretical model for these devices based on a single-band tight-binding approximation. An effort is made to capture the band dispersions over the two dimensional transverse Brillouin zone. In the transport direction, spin dependent Hamiltonian is prescribed for Delta_1 and Delta_5 bands. Non-equilibrium Green's function formalism is then used to calculate transport. Features like voltage dependence of TMR are captured quantitatively within this simple model and the …
The second-order Matsubara Green's function method (GF2) is a robust temperature dependent quantum chemistry approach, extending beyond the random-phase approximation. However, till now the scope of GF2 applications was quite limited as they require computer resources which rise steeply with system size. In each step of the self-consistent GF2 calculation there are two parts: the estimation of the self-energy from the previous step's Green's function, and updating the Green's function from the self-energy. The first part formally scales as the fifth power of the system size while the second ha…
