Related papers: Ab initio GW electron-electron interaction effects…
In this paper, we develop a nonequilibrium theory for transient electron transport dynamics in nanostructures based on the Feynman-Vernon influence functional approach. We extend our previous work on the exact master equation describing the…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
We study the effect of electron-electron interaction and spin on electronic and transport properties of gated graphene nanoribbons (GNRs) in a perpendicular magnetic field in the regime of the lowest Landau level (LL). The electron-electron…
Coherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of a short linear wire which is connected to para- and ferromagnetic electrodes. Molecule…
We propose a time-dependent many-body approach to study the short-time dynamics of correlated electrons in quantum transport through nanoscale systems contacted to metallic leads. This approach is based on the time-propagation of the…
Recent experiments of fluid transport in nano-channels have shown evidence of a coupling between charge-fluctuations in polar fluids and electronic excitations in graphene solids, which may lead to a significant reduction of friction a…
We perform a brief but critical review of the Landauer picture of transport that clarifies how decoherence appears in this approach. On this basis, we present different models that allow the study of the coherent and decoherent effects of…
The interaction with time-dependent external fields, especially the interplay between time-dependent driving and quantum correlations, changes the familiar picture of electron transport through nanoscale systems. Although the exact solution…
We present a real-space method for first-principles nano-scale electronic transport calculations. We use the non-equilibrium Green's function method with density functional theory and implement absorbing boundary conditions (ABCs, also…
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 have studied theoretically the Kondo effect in the quantum dot(QD) within the whole range of temperature by using the equation-of-motion(EOM) technique based on the non-equilibrium Green function formalism. We have taken the finiteness…
We explore electron transport properties for the model of benzene-1, 4-dithiolate (BDT) molecule and for some other geometric models of benzene molecule attached to two semi-infinite one-dimensional metallic electrodes using the Green's…
Destructive quantum interference (QI) has been a source of interest as a new paradigm for molecular electronics as the electronic conductance is widely dependent on the occurrence or absence of destructive QI effects. In order to interpret…
We present density functional theory (DFT) based non-equilibrium Green's function (NEGF) calculations for the conductance through a nitrobenzene molecule, which is anchored by pyridil-groups to Au electrodes. This work is building up on…
Electron transport and quantum conductance through an armchair graphene and its oxidized graphene- containing form were investigated by the density functional theory (DFT) method and the implementation of the non-equilibrium Green function…
This review deals with the nonequilibrium Green's function (NEGF) method applied to the problems of energy transport due to atomic vibrations (phonons), primarily for small junction systems. We present a pedagogical introduction to the…
We present an analysis of the transient electronic and transport properties of a nanojunction in the presence of electron-electron and electron-phonon interactions. We introduce a novel numerical approach which allows for an efficient…
We develop a theoretical framework to determine distribution functions in nonequilibrium systems coupled to equilibrium reservoirs, by using the nonequilibrium Green's function technique. As a paradigmatic example, we consider the…
Phonon-phonon interaction is systematically studied by nonequilibrium Green's function (NEGF) formulism in momentum space at finite temperatures. Within the quasi-particle approximation, phonon frequency shift and lifetime are obtained from…
The theoretical description of strongly correlated quantum systems out of equilibrium presents several challenges and a number of open questions persist. In this paper we focus on nonlinear electronic transport through an interacting…