Related papers: First-principles methodology for quantum transport…
We report on the theoretical description of secondary electron emission due to resonant charge transfer occurring during the collision of metastable nitrogen molecules with dielectric surfaces. The emission is described as a two step…
We study particle transport through a chain of coupled sites connected to free-fermion reservoirs at both ends, subjected to a local particle loss. The transport is characterized by calculating the conductance and particle density in the…
Monte Carlo simulations and an analytical approach within the framework of a semiclassical model are presented which permit the determination of Coulomb blockade and single electron charging effects for multiple tunnel junctions coupled in…
The thermal conductivity of classical multi-component fluids is seemingly affected by the intrinsic arbitrariness in the definition of the atomic energies and it is ill-conditioned numerically, when evaluated from the Green-Kubo theory of…
Electronic structure and transport characteristics of coupled CdS and ZnSe quantum dots are studied using density functional theory and non equilibrium Greens function method respectively. Our investigations show that in these novel coupled…
We calculate the nonequilibrium conductance through a molecule or a quantum dot in which the occupation of the relevant electronic level is coupled with intensity $\lambda$ to a phonon mode, and also to two conducting leads. The system is…
The transport and gain properties of quantum cascade (QC) structures are investigated using a nonequilibrium Green's function (NGF) theory which includes quantum effects beyond a Boltzmann transport description. In the NGF theory, we…
We consider a quantum dot, affected by a local vibrational mode and contacted to macroscopic leads, in the non-equilibrium steady-state regime. We apply a variational Lang-Firsov transformation and solve the equations of motion of the Green…
We describe a method and its implementation for calculating electronic structure and electron transport without approximating the structure using periodic super-cells. This effectively removes spurious periodic images and interference…
Using the non-equilibrium Keldysh Green's function formalism, we show that the non-equilibrium charge transport in nanoscopic quantum networks takes place via {\it current eigenmodes} that possess characteristic spatial patterns. We…
We present a theory of tunneling and resonant transitions in one-dimensional molecular systems which is based on Green's function theory of electron sub-barrier scattering off the structural units (or functional groups) of a molecular…
The electronic transport through Au-(Cu$_{2}$O)$_n$-Au junctions is investigated using first-principles calculations and the nonequilibrium Green's function method. The effect of varying the thickness (i.e., $n$) is studied as well as that…
We present a microscopic theory of single-electron tunneling through metallic nanoparticles connected to the electrodes through molecular bridges. It combines the theory of electron transport through molecular junctions with the description…
We calculate the charge susceptibility and the linear and differential conductances of a double quantum dot coupled to two metallic reservoirs both at equilibrium and when the system is driven away from equilibrium. This work is motivated…
We consider resonant transport through a molecular quantum dot coupled to a local vibration mode. Applying the non-equilibrium Green function technique in the polaron representation, we develop a non-perturbative scheme to calculate the…
We study non-equilibrium electron transport through a quantum dot coupled to metallic leads. We use an alternative equation of motion approach in which we calculate the retarded Green function of the impurity by differentiating Green…
The theory of quantum transport through a dot under a finite bias voltage is developed using perturbation theory in the Keldysh formalism. It is found that the Kondo resonance splits into double peaks when the voltage exceeds the Kondo…
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.…
We present a cluster-based density-functional approach to model charge transport through molecular and atomic contacts. The electronic structure of the contacts is determined in the framework of density functional theory, and the parameters…
We have studied quantum wires using the Green's function technique and the density-functional theory, calculating the electronic structure and the conductance. All the numerics are implemented using the finite-element method with a…