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

Here we study the polaronic transport through molecules weakly connected to metallic electrodes in the nonlinear response regime. Molecule itself is treated as a quantum dot with discrete energy levels, its connection to the electrodes is…

We study theoretically the electron transport in a 1D conductor adiabatically connected to a superconducting and normal metal leads. In the case of non-interacting we show that ac voltage applied along with dc voltage modifies I-V curve…

Based on the nonequilibrium Green's function (NEGF), we develop a quantum nonlinear theory to study time-dependent ac transport properties in the low frequency and nonlinear bias voltage regimes. By expanding NEGF in terms of time to the…

We present a computational method to quantitatively describe the linear-response conductance of nanoscale devices in the Kondo regime. This method relies on a projection scheme to extract an Anderson impurity model from the results of…

Motivated by recent experiments on nonlocal transport through multiterminal superconducting hybrid structures, we present self-consistent calculations based on quasiclassical Green's functions for the order parameter, currents and voltages…

A new approximate computational framework is proposed for computing the non-equilibrium charge density in the context of the non-equilibrium Green's function (NEGF) method for quantum mechanical transport problems. The framework consists of…

The bias dependence of the tunnel magnetoresistance (TMR) of Fe/MgO/Fe tunnel junctions is investigated theoretically with a fully self-consistent scheme that combines the non-equilibrium Green's functions method with density functional…

Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…

Here we present theoretical studies of the effect of vibronic coupling on nonlinear transport characteristics (current-voltage and conductance-voltage) in molecular electronic devices. Considered device is composed of molecular quantum dot…

By using nonequilibrium Green's functions and the equation of motion method, we formulate a self-consistent field theory for the electron transport through a single molecular junction (SMJ) coupled with a vibrational mode. We show that the…

A new statistical model for the combined effects of decoherence, energy redistribution and dissipation on electron transport in large quantum systems is introduced. The essential idea is to consider the electron phase information to be lost…

The electronic distribution in devices with sufficiently small diemnsions may not be in thermal equilibrium with their surroundings. Systems where the occupancies of electronic states are solely determined by tunneling processes are…

A linear algebraic method named the shifted conjugate-orthogonal-conjugate-gradient method is introduced for large-scale electronic structure calculation. The method gives an iterative solver algorithm of the Green's function and the…

Ab-initio simulations of quantum transport commonly focus on a central region which is considered to be connected to infinite, periodic leads through which the current flows. The electronic structure of these distant leads is normally…

We present a fast and stable numerical technique to obtain the self-energy terms of electrodes for first-principles electron-transport calculations. Although first-principles calculations based on the real-space finite-difference method are…

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…

We investigate the origin of asymmetry in the measured current-voltage (I-V) characteristics of molecules with no inherent spatial asymmetry. We establish that such molecules can exhibit asymmetric I-V characteristics due to unequal…

Transport properties of liquid methanol and ethanol are predicted by molecular dynamics simulation. The molecular models for the alcohols are rigid, non-polarizable and of united-atom type. They were developed in preceding work using…

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…

Molecular electronic devices are the upmost destiny of the miniaturization trend of electronic components. Although not yet reproducible on large scale, molecular devices are since recently subject of intense studies both experimentally and…