相关论文: Electron Transport Through Molecules: Self-consist…

The Non-Equilibrium Green's Function (NEGF) method combined with ab initio calculations has been widely used to study charge transport in molecular junctions. However, the significant computational demands of high-resolution calculations…

We develop a theory for the nonequilibrium coherent transport through a mesoscopic region, based on the nonequilibrium Green function technique. The theory requires the weak coupling between the central mesoscopic region and the multiple…

We do parametric calculations to elucidate multi-terminal electron transport properties through a molecular system where a single phenalenyl molecule is attached to semi-infinite one-dimensional metallic leads. A formalism based on the…

Metal-semiconductor contacts are a pillar of modern semiconductor technology. Historically, their microscopic understanding has been hampered by the inability of traditional analytical and numerical methods to fully capture the complex…

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 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…

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.…

Ion transport, often described by the Poisson--Nernst--Planck (PNP) equations, is ubiquitous in electrochemical devices and many biological processes of significance. In this work, we develop conservative, positivity-preserving, energy…

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 present an atomistic theory of electronic transport through single organic molecules that reproduces the important features of the current-voltage characteristics observed in recent experiments. We trace these features to their origin in…

We explore electron transport properties in molecular wires made of heterocyclic molecules (pyrrole, furan and thiophene) by using the Green's function technique. Parametric calculations are given based on the tight-binding model to…

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…

Electronic transport properties through some model quantum systems are re-visited. A simple tight-binding framework is given to describe the systems where all numerical calculations are made using the Green's function formalism. First, we…

We propose a feasible and effective approach to study quantum thermal transport through anharmonic systems. The main idea is to obtain an {\it effective} harmonic Hamiltonian for the anharmonic system by applying the self-consistent phonon…

Electron transport in periodic quantum dot arrays in the presence of interactions with phonons was investigated using the formalism of nonequilibrium Green's functions. The self-consistent Born approximation was used to model the…

We theoretically analyzed inelastic effects in the electron transport through molecular junctions originating from electron-vibron interactions. The molecular bridge was simulated by a periodic chain of identical interacting hydrogen-like…

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 closed description of the charge carrier injection process from a conductor into an insulator. Common injection models are based on single electron descriptions, being problematic especially once the amount of charge-carriers…

A high accurate self-consistent Monte-Carlo method including charged and neutral particle motion and resonance photon transport is developed and applied to simulation of positive column discharge in Argon. The distribution of power loss…

We consider the problem of electron transport across a quasi-one-dimensional disordered multiply-scattering medium, and study the statistical properties of the electron density inside the system. In the physical setup that we contemplate,…