相关论文: Charge-memory effect in a polaron model: equation-…

The effect of vibrational motion on resonant charge transport through single molecule junctions is investigated. The study is based on a combination of first-principles electronic structure calculations to characterize the system and…

Soft nanosystems are electronic nanodevices, such as suspended carbon nanotubes or molecular junctions, whose transport properties are modulated by soft internal degrees of freedom, for example slow vibrational modes. In this review,…

In nanoscale junctions the interaction between charge carriers and the local vibrations results in renormalization, damping and heating of the vibrational modes. We here formulate a nonequilibrium Green's functions based theory to describe…

We investigate the effects of alternating voltage on nonequilibrium quantum systems with localised phonon modes. Nonequilibrium Green's functions are utilised, with electron-phonon coupling being considered with the $GD$ approximation…

Shuttle-like mechanism of electron transport through a single level vibrating quantum dot is considered in the regime of strong electromechanical coupling. It is shown that the increment of shuttle instability is a nonmonotonic function of…

Spin and charge transport through a quantum dot coupled to external nonmagnetic leads is analyzed theoretically in terms of the non-equilibrium Green function formalism based on the equation of motion method. The dot is assumed to be…

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.…

A simple two charge system, one charge being suspended on a spring, exhibits complex behavior including bistability, hysteresis and catastrophic response to gradual variation of the external parameters. We discuss these complex features…

New two diemensional structures nanoribbon including phosphorus and germanium atoms are introduced for the nanoelectronic applications. Under various bias voltages, the electronic transport in the systems have been studied within the…

We present a general theory to explore energy transfer in nonequilibrium spin-boson models within the framework of nonequilibrium Green's function (NEGF). In contrast to conventionally used NEGF methods based on a perturbation expansion in…

Planar rotors can be realized by confining molecular ions or charged nanoparticles together with atomic ions in a Paul trap. We study the case of molecular ions or charged nanoparticles that have an electric dipole moment which couples to…

The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered,…

Electron-hole pairs in organic photovoltaics dissociate efficiently despite their Coulomb-binding energy exceeding thermal energy at room temperature. The electronic states involved in charge separation couple to structured vibrational…

Elucidating transport mechanisms and predicting transport coefficients is crucial for advancing material innovation, design, and application. Yet, state-of-the-art calculations are restricted to exact simulations of small lattices with…

We present a generalized energy-depot model in which the conversion rate of the internal energy into motion can be dependent on the position and the velocity of a particle. When the conversion rate is a general function of the velocity, the…

Single-molecule magnets are among the most promising platforms for achieving molecular-scale data storage and processing. Their magnetisation dynamics are determined by the interplay between electronic and vibrational degrees of freedom,…

Coherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of a carbon nanowire which is connected to ferromagnetic electrodes. The molecule itself is…

Unraveling general properties of Green's functions of quantum dissipative systems is of both experimental relevance and theoretical interest. Here, we study the spin-boson model as a prototype. By utilizing the Majorana- Fermion…

The transport and fluctuation properties of organic molecules ordered parallel between two Au contact leads are investigated by the method of surface Green function. From first-principles simulation the relevant hopping parameters are…

We present a novel hybrid quantum/classical (QM/MM) approach to the calculation of charged excitations in molecular solids based on the many-body Green's function $GW$ formalism. Molecules described at the $GW$ level are embedded into the…