We investigate the possibility to assist the numerically ill-posed calculation of spectral properties of interacting quantum systems in thermal equilibrium by extending the imaginary-time simulation to a finite Schwinger-Keldysh contour. The effect of this extension is tested within the standard Maximum Entropy approach to analytic continuation. We find that the inclusion of real-time data improves the resolution of structures at high energy, while the imaginary-time data are needed to correctly reproduce low-frequency features such as quasi-particle peaks. As a nonequilibrium application, we consider the calculation of time-dependent spectral functions from retarded Green function data on a finite time-interval, and compare the Maximum Entropy approach to direct Fourier transformation and a method based on Padé approximants.
A theory of tunneling through a quantum dot is presented which enables us to study combined effects of Coulomb blockade and discrete energy spectrum of the dot. The expression of tunneling current is derived from the Keldysh Green's function method, and is shown to automatically satisfy the conservation at DC current of both junctions.
The increasing interest in nonequilibrium effects in condensed matter theory motivates the adaption of diverse equilibrium techniques to Keldysh formalism. For methods based on multi-particle Green or vertex functions this involves a detailed knowledge of the real-time properties of those functions. In this paper, we derive general properties of fermionic and bosonic multi-particle Green and vertex functions for a stationary state described within Keldysh formalism. Special emphasis is put on the analytic properties associated with causality and on a detailed discussion of the Kubo-Martin-Schw…
We develop a consistent method for calculating non-equilibrium Green's functions for a nano-sized dot coupled to electron reservoirs by tunneling. The leads are generally at different chemical potentials (non-equilibrium), and the dot may be a single molecule characterized by its own vibrational frequency $\wph$. We carry out a Keldysh functional analysis of the effective Green's functions of the local electron in the dot, and also of the vibration mode, in the Kondo regime. Finally, the tunneling current is calculated as a function of bias using non-equilibrium Green's function. We find stepw…
The conductance through a mesoscopic system of interacting electrons coupled to two adjacent leads is conventionally derived via the Keldysh nonequilibrium Green's function technique, in the limit of noninteracting leads [see Y. Meir \emph{et al.}, Phys. Rev. Lett. \textbf{68}, 2512 (1991)]. We extend the standard formalism to cater for a quantum dot system with Coulombic interactions between the quantum dot and the leads. The general current expression is obtained by considering the equation of motion of the time-ordered Green's function of the system. The nonequilibrium effects of the intera…
Nonequilibrium quantum mechanics can be solved with the Keldysh formalism, which evolves the quantum mechanical states forward in time in the presence of a time-dependent field, and then evolves them backward in time, undoing the effect of the time-dependent field. The Feynman path integral over the Keldysh contour is employed to calculate the strongly correlated Green's function. We examine the accuracy of this procedure for the simplest problem that requires a nonequilibrium formulation: the f-electron spectral function of the spinless Falicov-Kimball model.
We apply the Keldysh formalism in order to derive a current formula easy to use for a system with many sites, one of which is interacting. The main technical challenge is to deal with the lesser Green function. It turns out that, in the case of the left-right symmetry, the knowledge of the lesser Green function is not necessary and an exact current formula can be expressed in terms of retarded Green functions only. The application is done for a triangular interferometer which gives a good account of the Fano-Kondo effect. It is found that the interference effects, in the context of Kondo corre…
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…
We generalize the recently developed inchworm quantum Monte Carlo method to the full Keldysh contour with forward, backward, and equilibrium branches to describe the dynamics of strongly correlated impurity problems with time dependent parameters. We introduce a method to compute Green's functions, spectral functions, and currents for inchworm Monte Carlo and show how systematic error assessments in real time can be obtained. We then illustrate the capabilities of the algorithm with a study of the behavior of quantum impurities after an instantaneous voltage quench from a thermal equilibrium s…
The pair distribution function (PDF) is a key quantity for the analysis of correlation effects of a quantum system both in equilibrium and far from equilibrium. We derive an expression for the PDF in terms of the single-particle Green's functions---the solutions of the Keldysh/Kadanoff-Baym equations in the two-time plane---for a one- or two-component system. The result includes initial correlations and generalizes previous density matrix expressions from single-time quantum kinetic theory. Explicit expressions for the PDF are obtained in second Born approximation.
We present two methods for computing two-time correlation functions or Green's functions from real time bold-line continuous time quantum Monte Carlo. One method is a formally exact generalized auxiliary lead formalism by which spectral properties may be obtained from single-time observables. The other involves the evaluation of diagrams contributing to two-time observables directly on the Keldysh contour. Additionally, we provide a detailed description of the bold-line Monte Carlo method. Our methods are general and numerically exact, and able to reliably resolve high-energy features such as …
We present a novel ab initio non-equilibrium approach to calculate the current across a molecular junction. The method rests on a wave function based full ab initio description of the central region of the junction combined with a tight binding approximation for the electrodes in the frame of the Keldysh Green's function formalism. Our procedure is demonstrated for a dithiolethine molecule between silver electrodes. The main conducting channel is identified and the full current-voltage characteristic is calculated.
We introduce a method to evaluate the steady-state non-equilibrium Keldysh-Schwinger Green's functions for infinite systems subject to both an electric field and a coupling to reservoirs. The method we present exploits a physical quasi-translation invariance, where a shift by one unit cell leaves the physics invariant if all electronic energies are simultaneously shifted by the magnitude of the electric field. Our framework is straightaway applicable to diagrammatic many-body methods. We discuss two flagship applications, mean-field theories as well as a sophisticated second-order functional r…
We propose and apply the finite-element discrete variable representation to express the nonequilibrium Green's function for strongly inhomogeneous quantum systems. This method is highly favorable against a general basis approach with regard to numerical complexity, memory resources, and computation time. Its flexibility also allows for an accurate representation of spatially extended hamiltonians, and thus opens the way towards a direct solution of the two-time Schwinger/Keldysh/Kadanoff-Baym equations on spatial grids, including e.g. the description of highly excited states in atoms. As first…
In this contribution, we discuss the finite-element discrete variable representation (FE-DVR) of the nonequilibrium Green's function and its implications on the description of strongly inhomogeneous quantum systems. In detail, we show that the complementary features of FEs and the DVR allows for a notably more efficient solution of the two-time Schwinger/Keldysh/Kadanoff-Baym equations compared to a general basis approach. Particularly, the use of the FE-DVR leads to an essential speedup in computing the self-energies. As atomic and molecular examples we consider the He atom and the linear ver…
The Keldysh formalism for nonequilibrium Green's functions is a powerful theoretical framework for the description of the electronic structure, spectroscopy, and dynamics of strongly correlated systems. However, the underlying Kadanoff-Baym equations (KBE) for the two-time Keldysh Green's functions involve a memory kernel which results in a high computational cost for long simulation times $t_\text{max}$, with a cubic scaling of the computation time with $t_\text{max}$. Truncation of the memory kernel can reduce the computational cost to linear scaling with $t_\text{max}$, but the required mem…
We present a new method for extracting numerically exact imaginary-time Green functions from standard Hirsch-Fye quantum Monte Carlo (HF-QMC) simulations within dynamical mean-field theory. By analytic continuation, angular resolved spectra are obtained without the discretization bias previously associated with HF-QMC results. The method is shown to be accurate even at very low temperatures (T=W/800 for bandwidth W) in the strongly correlated regime.
We present a generalized dynamical mean-field approach for the nonequilibrium physics of a strongly correlated system in the presence of a time-dependent external field. The Keldysh Green's function formalism is used to study the nonequilibrium problem. We derive a closed set of self-consistency equations in the case of a driving field with frequency Omega and wave vector q. We present numerical results for the local frequency-dependent Green's function and the self-energy for different values of the field amplitude in the case of a uniform external field using the iterated perturbation theory…
We present a quantum Monte-Carlo algorithm for computing the perturbative expansion in power of the coupling constant $U$ of the out-of-equilibrium Green's functions of interacting Hamiltonians of fermions. The algorithm extends the one presented in Phys. Rev. B 91 245154 (2015), and inherits its main property: it can reach the infinite time (steady state) limit since the computational cost to compute order $U^n$ is uniform versus time; the computing time increases as $2^n$. The algorithm is based on the Schwinger-Keldysh formalism and can be used for both equilibrium and out-of-equilibrium ca…
We perform a perturbative analysis for the nonequilibrium Green functions of the spinless Falicov-Kimball model in the presence of an arbitrary external time-dependent but spatially uniform electric field. The conduction electron self-energy is found from a strictly truncated second-order perturbative expansion in the local electron-electron repulsion U. We examine the current at half-filling, and compare to both the semiclassical Boltzmann equation and exact numerical solutions for the contour-ordered Green functions from a transient-response formalism (in infinite dimensions) on the Kadanoff…
We present a complete microscopic Fermi-liquid description for next-to-leading order transport through an Anderson impurity under a finite bias voltage $V$. It is applicable to multilevel quantum dots without particle-hole or time-reversal symmetry, and is constructed based on the nonequilibrium Keldysh formalism, taking into account the current conservation between electrons in the impurity levels and the conduction bands. Specifically, we derive the formula for the current noise generated in the steady flow up to terms of order $(eV)^3$ at zero temperature $T=0$. To this end, we calculate th…
We present a combination method based on orignal version of Davidson algorithm for extracting few of the lowest eigenvalues and eigenvectors of a sparse symmetric Hamiltonian matrix and the simplest version of Lanczos technique for obtaining a tridiagonal representation of the Hamiltonian to compute the continued fraction expansion of the Green's function at a very low temperature. We compare the Davidson$+$Lanczos method with the full diagonalization on a one-band Hubbard model on a Bethe lattice of infinite-coordination using dynamical mean field theory.
We present a unified transport theory of hybrid structures, in which a confined normal state ($N$) sample is sandwiched between two leads each of which can be either a ferromagnet ($F$) or a superconductor ($S$) via tunnel barriers. By introducing a four-dimensional Nambu-spinor space, a general current formula is derived within the Keldysh nonequilibrium Green function formalism, which can be applied to various kinds of hybrid mesoscopic systems with strong correlations even in the nonequilibrium situation. Such a formula is gauge invariant. We also demonstrate analytically for some quantitie…
The zero-temperature single-particle Green's function of correlated fermion models with moderately large Hilbert-space dimensions can be calculated by means of Krylov-space techniques. The conventional Lanczos approach consists of finding the ground state in a first step, followed by an approximation for the resolvent of the Hamiltonian in a second step. We analyze the character of this approximation and discuss a numerically exact variant of the Lanczos method which is formulated in the time domain. This method is extended to get the nonequilibrium single-particle Green's function defined on …
We study the nonequilibrium Keldysh Green's function for an N-orbital Anderson model at high bias voltages, extending a previous work, which for the case only with the spin degrees of freedom N=2, to arbitrary N. Our approach uses an effective non-Hermitian Hamiltonian that is defined with respect to a Liouville-Fock space in the context of a thermal field theory. The result correctly captures the relaxation processes at high energies, and is asymptotically exact not only in the high-bias limit but also in the high-temperature limit at thermal equilibrium. We also present an explicit continued…
We study the high- and low-voltage properties of the out-of-equilibrium Anderson model for quantum dots, using a functional method in the Keldysh formalism. The Green's function at the impurity site can be regarded as a functional of a nonequilibrium distribution function. The dependence of the Green's function on the bias voltage V and temperature T arises through the nonequilibrium distribution function. From this behavior as a functional, it is shown that the nonequilibrium Green's function at high-voltage limit is identical to the equilibrium Green's function at high-temperature limit. Thi…
We present an analytical study of a strongly correlated quantum dot-based thermoelectric particle-exchange heat engine for both finite and infinite on-dot Coulomb interaction. Employing Keldysh's non-equilibrium Green's function formalism for different decoupling schemes in the equation of motion, we have analyzed the thermoelectric properties within the non-linear transport regime. As the simplest mean-field approximation is insufficient for analyzing thermoelectric properties in the Coulomb blockade regime, one needs to employ a higher-order approximation to study strongly correlated QD-base…
We describe some exact high-energy properties of a single Anderson impurity connected to two noninteracting leads in a nonequilibrium steady state. In the limit of high bias voltages, and also in the high-temperature limit at thermal equilibrium, the model can be mapped on to an effective non-Hermitian Hamiltonian consisting of two sites, which correspond to the original impurity and its image that is defined in a doubled Hilbert space referred to as Liouville-Fock space. For this, we provide a heuristic derivation using a path-integral representation of the Keldysh contour and the thermal fie…
