Related papers: A wave function based ab initio non-equilibrium Gr…
The theoretical investigation of charge (and spin) transport at nanometer length scales requires the use of advanced and powerful techniques able to deal with the dynamical properties of the relevant physical systems, to explicitly include…
We consider a single molecule circuit embedded into solvent. The Born dielectric solvation model is combined with Keldysh nonequilibrium Green's functions to describe the electron transport properties of the system. Depending on the…
We study the out-of-equilibrium current through an interacting quantum dot modelled as an Anderson impurity contacted by two BCS superconductors held at fixed voltage bias. In order to account for multiple Andreev reflections, we develop a…
We consider several fundamental optical phenomena involving single molecules in biased metal-molecule-metal junctions. The molecule is represented by its highest occupied and lowest unoccupied molecular orbitals, and the analysis involves…
We investigate the conformation-dependent electron transfer in a biphenyl molecule within a simple tight-binding framework. The overall junction current and circular currents in two benzene rings driven by applied bias voltage are…
Correlation effects within the GW approximation have been incorporated into the Keldysh non-equilibrium transport formalism. We show that GW describes the Kondo effect and the zero-temperature transport properties of the Anderson model…
We demonstrate an efficient nonequilibrium Green's function transport calculation procedure based on the real-space finite-difference method. The direct inversion of matrices for obtaining the self-energy terms of electrodes is…
We describe a first-principles method for calculating electronic structure, vibrational modes and frequencies, electron-phonon couplings, and inelastic electron transport properties of an atomic-scale device bridging two metallic contacts…
Shift current---a photocurrent induced by light irradiating noncentrosymmetric materials in the absence of any bias voltage or built-in electric field---is one of the mechanisms of the so-called bulk photovoltaic effect. It has been…
We present consistent results for molecular conduction using two central-complementary approaches: the non-equilibrium Green's function technique and the quantum master equation method. Our model describes electronic conduction in a…
We formulate a theoretical framework to describe multiparticle current transport in planar superconducting tunnel junctions with diffusive electrodes. The approach is based on direct solving of quasiclassical Keldysh-Green function…
Electron transport characteristics are investigated through some molecular chains attached to two non-superconducting electrodes by the use of Green's function method. Here we do parametric calculations based on the tight-binding…
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…
In this paper we present theoretical studies of spin dependent transport in Fe/Cr/MgO/Fe tunnel junctions with non-collinear alignment of magnetizations of metallic layers comprising these MTJs. Calculations are performed with use of…
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…
We study inelastic electron tunneling through a molecular junction using the non-equilibrium Green function (NEGF) formalism. The effect of the mutual influence between the phonon and the electron subsystems on the electron tunneling…
Bosonization technique for one-dimensional fermions out of equilibrium is developed in the framework of the Keldysh action formalism. We first demonstrate how this approach is implemented for free fermions and for the problem of…
We show that when a molecular junction is under an external bias, its properties can not be uniquely determined by the total electron density in the same manner as the density functional theory (DFT) for ground state (GS) properties. In…
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 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.…