Related papers: A wave function based ab initio non-equilibrium Gr…

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…

We study charge transport in a source-channel-drain system with a time-varying applied gate potential acting on the channel. We calculate both the current flowing from the source into the channel and out of the channel into the drain. The…

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 extend the ab initio molecular dynamics (AIMD) method based on density functional theory to the nonequilibrium situation where an electronic current is present in the electronic system. The dynamics is treated using the semi-classical…

Molecules of bisthiolterthiophene have been adsorbed on the two facing gold electrodes of a mechanically controllable break junction in order to form metal-molecule(s)-metal junctions. Current-voltage (I-V) characteristics have been…

The transport properties of a simple model for a finite level structure (a molecule or a dot) connected to metal electrodes in an alternating current scanning tunneling microscope (AC-STM) configuration is studied. The finite level…

Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…

Employing the nonequilibrium Green's function method, we develop a fully quantum mechanical model to study the coupled electron-phonon transport in one-dimensional atomic junctions in the presence of a weak electron-phonon interaction. This…

We present a theoretical approach to include dynamical aspects of molecular structural fluctuations, such as, for example, forming and breaking hydrogen bonds, isomerizations, and dynamical supramolecular structures, in nonequilibrium…

We set up a general microscopic theory for the transfer of energy, momentum, and angular momentum mediated by photons. Using the nonequilibrium Green's function method, we propose a unified Meir-Wingreen formalism for the energy emitted,…

Semiconductor-superconductor hybrid systems provide a promising platform for hosting unpaired Majorana fermions towards the realisation of fault-tolerant topological quantum computing. In this study, we employ the Keldysh Non-Equilibrium…

The role of multimode vibrational dynamics in electron transport through single molecule junctions is investigated. The study is based on a generic model, which describes charge transport through a single molecule that is attached to metal…

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 apply the Nonequilibrium Green's Function (NEGF) formalism to the problem of a multi-terminal nanojunction subject to an arbitrary time-dependent bias. In particular, we show that taking a generic one-particle system Hamiltonian within…

We show that the statistics of electron transfer in a coherent quantum point contact driven by an arbitrary time-dependent voltage is composed of elementary events of two kinds: unidirectional one-electron transfers determining the average…

Vibrationally inelastic electron transport through a flexible molecular junction is investigated. The study is based on a mechanistic model for a biphenyl molecule between two metal electrodes. Employing methods from electron-molecule…

We study the electron transport through the quantum dot coupled to the normal metal and BCS-like superconductor (N - QD - S) in the presence of the Kondo effect and Andreev scattering. The system is described by the single impurity Anderson…

We show, using a tight-binding model and time-dependent density-functional theory, that a quasi-steady state current can be established dynamically in a finite nanoscale junction without any inelastic effects. This is simply due to the…

We discuss a numerical method to study electron transport in mesoscopic devices out of equilibrium. The method is based on the solution of operator equations of motion, using efficient Chebyshev time propagation techniques. Its peculiar…

By considering a correlated two-electron transport process (TET) and using a diagrammatic analysis within the Keldysh nonequilibrium Green's function formalism, we discuss a novel charge pump by which carriers are pumped from a contact with…