Using non-equilibrium Green's functions (NEGF), we calculate the current through an interacting region connected to non-interacting leads. The problem is reformulated in such a way that a Landauer-like term appears in the current as well as extra terms corresponding to non-equilibrium many-body effects. The interaction in the central region renormalizes not only the Green's functions but also the coupling at the contacts between the central region and the leads, allowing the total current to be further expressed as a generalized Landauer-like current formula. The general expression for the dynamical functional that renormalizes the contacts is provided. We analyze in detail under what circumstances Landauer-like approaches to the current, i.e. without contact renormalization, are valid for interacting electron-electron and/or electron-phonon systems. Numerical NEGF calculations are then performed for a model electron-phonon coupled system in order to validate our analytical approach. We show that the conductance for the off-resonant transport regime is adequately described by Landauer-like approach in the small-bias limit, while for the resonant regime the Landauer-like approach results depart from the exact results even at small finite bias. The validity of applying a Landauer-like approach to inelastic electron tunneling spectroscopy is also studied in detail.
While the Landauer viewpoint constitutes a modern basis to understand nanoscale electronic transport and to realize first-principles implementations of the non-equilibrium Green's function (NEGF) formalism, seeking an alternative picture could be beneficial for the fundamental understanding and practical calculations of quantum transport processes. Herein, introducing a micro-canonical picture that maps the finite-bias quantum transport process to a drain-to-source or multi-electrode optical excitation, the multi-space constrained-search density functional theory (MS-DFT) formalism for first-p…
The scattering of the electron by a domain wall in a nano-wire is calculated perturbatively to the lowest order. The resistance is calculated by use of Landauer's formula. The result is shown to agree with the result of the linear response theory if the equilibrium is assumed in the four-terminal case.
We propose that the Hawking radiation energy and entropy flow rates from a black hole can be viewed as a one-dimensional (1D), non-equilibrium Landauer transport process. Support for this viewpoint comes from previous calculations invoking conformal symmetry in the near-horizon region, which give radiation rates that are identical to those of a single 1D quantum channel connected to a thermal reservoir at the Hawking temperature. The Landauer approach shows in a direct way the particle statistics independence of the energy and entropy fluxes of a black hole radiating into vacuum, as well as on…
In this paper we address the topic of inelastic electron scattering in mesoscopic quantum transport. For systems where only elastic scattering is present, Landauer theory provides an adequate description of transport that relates the electronic current to single-particle transmission and reflection probabilities. A formalism proposed recently by Bonca and Trugman facilitates the calculation of the one-electron transmission and reflection probabilities for inelastic processes in mesoscopic conductors connected to one-dimensional ideal leads. Building on their work, we have developed a self-cons…
Using the non-equilibrium Keldysh formalism, we investigate the spatial relation between the electro-chemical potential measured in scanning tunneling spectroscopy, and local current patterns over the entire range from the quantum to the classical transport regime. These quantities show similar spatial patterns near the quantum limit, but are related by Ohm's law only in the classical regime. We demonstrate that defects induce a Landauer residual resistivity dipole in the electro-chemical potential with the concomitant spatial current pattern representing the field lines of the dipole.
We solve analytically the Kadanoff-Baym equations for a noninteracting junction connected to an arbitrary number of noninteracting wide-band terminals. The initial equilibrium state is properly described by the addition of an imaginary track to the time contour. From the solution we obtain the time-dependent electron densities and currents within the junction. The final results are analytic expressions as a function of time, and therefore no time propagation is needed - either in transient or in steady-state regimes. We further present and discuss some applications of the obtained formulae.
Understanding the behavior of light in non-equilibrium scenarios underpins much of quantum optics and optical physics. While lasers provide a severe example of a non-equilibrium problem, recent interests in the near-equilibrium physics of so-called photon `gases', such as in Bose condensation of light or in attempts to make photonic quantum simulators, suggest one re-examine some near-equilibrium cases. Here we consider how a sinusoidal parametric coupling between two semi-infinite photonic transmission lines leads to the creation and flow of photons between the two lines. Our approach provide…
The Landauer expression for computing current-voltage characteristics in nanoscale devices is efficient and widely applicable but not suited to transient phenomena and time dependent currents because it assumes that the charge carrier population attains a time independent dynamic equilibrium as soon as the external voltage is turned on. In this article, we construct a very general expression for a time dependent current in an electrode-molecule-electrode arrangement. Utilizing a model Hamiltonian, we propagate the Schrodinger wave function equation to numerically compute the time dependent pop…
We consider one dimensional potential trap that connects two reservoirs containing cold Bose atoms. The thermal current and single-particle bosonic Green functions are calculated under non-equilibrium conditions. The bosonic statistics leads to Luttinger liquid state with non-linear spectrum of collective modes. This results in suppression of thermal current at low temperatures and affects the single-particle Green functions.
A known aspect of the Clausius inequality is that an equilibrium system subjected to a squeezing $\d S<0$ of its entropy must release at least an amount $|\dbarrm Q|=T|\d S|$ of heat. This serves as a basis for the Landauer principle, which puts a lower bound $T\ln 2$ for the heat generated by erasure of one bit of information. Here we show that in the world of quantum entanglement this law is broken, suggesting that quantum carriers of information can be more efficient than assumed so far.
We study the equilibrium and nonequilibrium electronic transport properties of multiprobe topological systems using a combination of the Landauer-Büttiker approach and nonequilibrium Green's functions techniques. We obtain general expressions for both nonequilibrium and equilibrium local electronic currents that, by suitable projections, allow one to compute charge, spin, valley, and orbital currents. We show that external magnetic fields give rise to equilibrium charge currents in mesoscopic system and study the latter in the quantum Hall regime. Likewise, a spin-orbit interaction leads to lo…
We present generalized scattering theory for multi-terminal spin transport in systems with broken SU(2) symmetry either due to spin-orbit interaction,magnetic impurities or magnetic leads. We derive equation for spin current consistent with charge conservation. It is shown that resulting spin current equations can not be expressed as difference of potential pointing to {\it non applicability of linear response for spin currents} and as a consequence equilibrium spin currents(ESC) in the leads are non zero. We illustrate the theory by calculating ESC in two terminal normal system in presence of…
In this thesis we showed that Non-equilibrium Green's Function Perturbation Theory (NEGF) is really the overarching perturbative transport theory. This is shown in great detail by using NEGF as a starting point and developing in 3 directions to obtain the usual transport-related expressions. The 3 directions are: Landauer-like theory, kinetic theory and Green-Kubo linear response theory. This thesis is concerned with using NEGF to generalize the 2 directions of Landauer-like theory and the kinetic theory. Firstly, NEGF is used to derive phonon-phonon Hedin-like functional derivative equations …
The molecular junction geometry is modelled in terms of nuclear degrees of freedom that are embedded in a stochastic quantum environment of non-equilibrium electrons. Time-evolution of the molecular geometry is governed via a mean force, a frictional force and a stochastic force, forces arising from many electrons tunnelling across the junction for a given nuclear vibration. Conversely, the current-driven nuclear dynamics feed back to the electronic current, which can be captured according extended expressions for the current that have explicit dependencies on classical nuclear velocities and …
According to Landauer's principle, erasure of information is the only part of a computation process that unavoidably involves energy dissipation. If done reversibly, such an erasure generates the minimal heat of $k_BT\ln 2$ per erased bit of information. The goal of this work is to discuss the actual reversal of the optimal erasure which can serve as the basis for the Maxwell's demon operating with ultimate thermodynamic efficiency as dictated by the second law of thermodynamics. The demon extracts $k_BT\ln 2$ of heat from an equilibrium reservoir at temperature $T$ per one bit of information …
We derive a closed equation of motion for the one particle density matrix of a quantum system coupled to multiple baths using the Redfield master equation combined with a mean-field approximation. The steady-state solution may be found analytically with perturbation theory. Application of the method to a one-dimensional non-interacting quantum wire yields an expression for the current that reproduces the celebrated Landauer's formula. Nonlinear rectification is found for the case of a mesoscopic three-dimensional semiconductor p-n junction. The results are in good agreement with numerical simu…
Consider (for simplicity) two one-dimensional semi-infinite leads coupled to a quantum well via time dependent point interactions. In the remote past the system is decoupled, and each of its components is at thermal equilibrium. In the remote future the system is fully coupled. We define and compute the non equilibrium steady state (NESS) generated by this evolution. We show that when restricted to the subspace of absolute continuity of the fully coupled system, the state does not depend at all on the switching. Moreover, we show that the stationary charge current has the same invariant proper…
Based on the non-equilibrium Green's function (NEGF) technique and the Landauer-Büttiker theory, the possibility of a molecular spin-electronic device, which consists of a single C$_{60}$ molecule attached to two ferromagnetic electrodes with finite cross sections, is investigated. By studying the coherent spin-dependent transport through the energy levels of the molecule, it is shown that the tunnel magnetoresistance (TMR) of the molecular junction depends on the applied voltages and the number of contact points between the device electrodes and the molecule. The TMR values more than 60% are …
We consider the electron transport properties through fully interacting nanoscale junctions beyond the linear-response regime. We calculate the current flowing through an interacting region connected to two interacting leads, with interaction crossing at the left and right contacts, by using a non-equilibrium Green's functions (NEGF) technique. The total current at one interface (the left one for example) is made of several terms which can be regrouped into two sets. The first set corresponds to a very generalised Landauer-like current formula with physical quantities defined only in the inter…
With recent developments in spintronics, it is now possible to envision spin-driven devices with magnets and interconnects that require a new class of transport models using generalized Fermi functions and currents, each with four components: one for charge and three for spin. The corresponding impedance elements are not pure numbers but $4\times4$ matrices. Starting from the Non-Equilibrium Green's Function (NEGF) formalism in the elastic, phase-coherent transport regime, we develop spin generalized Landauer-Büttiker formulas involving such $4\times 4$ conductances, for multi-terminal devices…
We present a generalize Landauer-Büttiker transport theory for multi-terminal spin transport in presence of spin-orbit interaction. It is pointed out that the presence of spin-orbit interaction results in {\it equilibrium spin currents}, since in presence of spin-orbit interaction spin is not a conserved quantitative. Further we illustrate the theory by applying it to a three terminal Y-shaped conductor. It is shown that when one of the terminal is a potential probe, there exist {\it nonequilibrium pure spin currents} without a n accompanying charge current. It is shown that this pure spin cur…
We derive the exact n-point current expectation values in the Landauer-Buttiker non-equilibrium steady state of a multi terminal system with star graph geometry and a point-like defect localised in the vertex. The current cumulants are extracted from the connected correlation functions and the cumulant generating function is established. We determine the moments, show that the associated moment problem has a unique solution and reconstruct explicitly the corresponding probability distribution. The basic building blocks of this distribution are the probabilities of particle emission and absorpt…
We study particle current and occupation distribution in a recently proposed model for coherent quantum transport. In this model a system connected to mesoscopic Fermi reservoirs (mesoreservoir) is driven out of equilibrium by the action of superreservoirs with prescribed temperatures and chemical potentials described by a simple dissipative mechanism with the Lindblad equation. We compare exact (numerical) results for the non-equilibrium steady state particle current with theoretical expectations based on the Landauer formula and show that the model reproduce the behavior of coherent quantum …
We construct a non-equilibrium steady state and calculate the corresponding current for a mesoscopic Fermi system in the partition-free setting. To this end we study a small sample coupled to a finite number of semi-infinite leads. Initially, the whole system of quasi-free fermions is in a grand canonical equilibrium state. At t = 0 we turn on a potential bias on the leads and let the system evolve. We study how the charge current behaves in time and how it stabilizes itself around a steady state value, which is given by a Landauer-type formula.
We present an ab initio approach to electronic transport in nanoscale systems which includes electronic correlations through the GW approximation. With respect to Landauer approaches based on density-functional theory (DFT), we introduce a physical quasiparticle electronic-structure into a non-equilibrium Green's function theory framework. We use an equilibrium non-selfconsistent $G^0W^0$ self-energy considering both full non-hermiticity and dynamical effects. The method is applied to a real system, a gold mono-atomic chain. With respect to DFT results, the conductance profile is modified and …
The theoretical description of modern nanoelectronic devices requires a quantum mechanical treatment and often involves disorder, e.g. form alloys. Therefore, the ab initio theory of transport using non-equilibrium Green's functions is extended to the case of disorder described by the coherent potential approximation. This requires the calculation of non-equilibrium vertex corrections. We implement the vertex corrections in a Korringa-Kohn-Rostoker multiple scattering scheme. In order to verify our implementation and to demonstrate the accuracy and applicability we investigate a system of an i…
In this article, we compare the results of non-equilibrium (NEMD) and equilibrium (EMD) molecular dynamics methods to compute the thermal conductance at the interface between solids. We propose to probe the thermal conductance using equilibrium simulations measuring the decay of the thermally induced energy fluctuations of each solid. We also show that NEMD and EMD give generally speaking inconsistent results for the thermal conductance: Green Kubo simulations probe the Landauer conductance between two solids which assumes phonons on both sides of the interface to be at equilibrium. On the oth…
We present results for the steady-state nonlinear response of a $d_{x^2-y^2}$ superconducting film connected to normal-metal reservoirs under voltage bias, allowing for a subdominant $s$-wave component appearing near the interfaces. Our investigation is based on a current-conserving theory that self-consistently includes the non-equilibrium distribution functions, charge imbalance, and the voltage-dependencies of order parameters and scalar impurity self-energies. For a pure $d$-wave superconductor with [110] orientation of the interfaces to the contacts, the conductance contains a zero-bias p…
We describe microscopic theory for the quantum transport through finite interacting systems connected to noninteracting leads. It can be applied to small systems such as quantum dots, quantum wires, atomic chain, molecule, and so forth. The Keldysh formalism is introduced to study the nonlinear current-voltage characteristics, and general properties of the nonequilibrium Green's functions are provided. We apply the formulated to an out-of-equilibrium Anderson model that has been used widely for the Kondo effect in quantum dots. In the linear-response regime the Kubo formalism still has an adva…
We investigate a model nanopore sensor that is able to detect analyte ions that are present in the electrolyte solution in very small concentrations. The nanopore selectively binds the analyte ions with which the local concentrations of the ions of the background electrolyte (KCl), and, thus, the ionic current flowing through the pore is changed. Analyte concentration can be determined from calibration curves. In our previous study (Mádai et al. J. Chem. Phys., 147(24):244702, 2017.), we proposed a symmetric model (surface charge is negative all along the pore). The mechanism of sensing was a …
Unprecedented control over the manufacture of electronic devices on nanometer scale has allowed to perform highly controllable and fine-tuned experiments in the quantum regime where exotic effects can nowadays be measured. In quantum dot devices, enhanced conductance below a characteristic energy scale is the signature of Kondo singlet formation. Precise predictions of quantum transport properties in similar nanoelectronics devices are desired to design optimal functionality and control. Standard transport methods suffer from limitations in nanostructure specifics, set-up design, temperature a…
