Related papers: Nonequilibrium transport in molecular junctions wi…
We formulate a semiclassical theory for electron transport in open quantum systems with electron-phonon interactions adequate for situations when the system's phonon dynamics is comparable with the electron transport timescale. Starting…
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 report first principles analysis of electron-phonon coupling in molecular devices under external bias voltage and during current flow. Our theory and computational framework are based carrying out density functional theory within the…
In this work, a new theoretical approach to study the non-equilibrium transport properties of nanoscale systems coupled to metallic electrodes with strong electron-phonon interactions is presented. The proposed approach consists in a…
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…
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…
Based on density functional theory (DFT), we have developed algorithms and a program code to investigate the electron transport characteristics for a variety of nanometer scaled devices in the presence of an external bias voltage. We…
Nonequilibrium electronic transport through a molecular level weakly coupled to a single coherent phonon/vibration mode has been studied for superconducting leads. The Keldysh Green function formalism is used to compute the current for the…
Electronic properties of heterostructures in which a finite number of Mott-insulator layers are sandwiched by semi-infinite metallic leads are investigated by using the dynamical-mean-field method combined with the Keldysh Green's function…
Electron transport through a double quantum dot system is studied with taking into account electron-phonon interaction. The Keldysh nonequilibrium Green function formalism is used to compute the current and transmission coefficient of the…
We present an application of a new formalism to treat the quantum transport properties of fully interacting nanoscale junctions. We consider a model single-molecule nanojunction in the presence of two kinds of electron-vibron interactions.…
We present a generalized approach for computing electron conductance and I-V characteristics in multiterminal junctions from first-principles. Within the framework of Keldysh theory, electron transmission is evaluated employing an O(N)…
The electron transport properties of a four-terminal molecular device are computed within the framework of density functional theory and non-equilibrium Keldysh theory. The additional two terminals lead to new properties, including 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…
We present an application of a new formalism to treat the quantum transport properties of fully interacting nanoscale junctions [Phys. Rev. B {\bf 84}, 235428 (2011)]. We consider a model single-molecule nanojunction in the presence of two…
We investigate the non-equilibrium transport properties of a disordered molecular nanowire. The nanowire is regarded as a quasi-one-dimensional organic crystal composed of self-assembled molecules. One orbital and a single random energy are…
Electronic transport is theoretically investigated in laterally confined semiconductor superlattices using the formalism of non-equilibrium Green's functions. The transport properties are calculated for nanowire superlattices of varying…
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…
We propose a simple scheme that describes accurately essential non-equilibrium effects in nanoscale electronics devices using equilibrium transport theory. The scheme, which is based on the alignment and dealignment of the junction…
Inelastic effects in electron transport through nano-sized devices are addressed with a method based on nonequilibrium Green's functions (NEGF) and perturbation theory to infinite order in the electron-vibration coupling. We discuss the…