Related papers: Nonequilibrium transport in molecular junctions wi…
We consider a single molecule circuit embedded into solvent. The Born dielectric solvation model is combined with Keldysh nonequilibrium Green's functions to describe the electron transport properties of the system. Depending on the…
We study thermoelectric transport through a coherent molecular conductor connected to two electron and two phonon baths using the nonequilibrium Green's function method. We focus on the mutual drag between electron and phonon transport as a…
Quantum transport through single molecules is very sensitive to the strength of the molecule-electrode contact. Here, we investigate the behavior of a model molecular junction weakly coupled to external electrodes in the case where charging…
Within the framework of nonequilibrium Green's functions, we investigate the thermoelectric transport in a single molecular junction with electron-phonon and electron-electron interactions. By transforming into a displaced phonon basis, we…
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…
The study of electron-phonon interaction as a prominent inelastic effect is of great importance. In the present work, we have studied the inelastic effects due to the first order electron-phonon interactions on electronic properties of…
Non-equilibrium Green's function theory for non-adiabatic effects in quantum transport [Kershaw and Kosov, J.Chem. Phys. 2017, 147, 224109 and J. Chem. Phys. 2018, 149, 044121] is extended to the case of interacting electrons. We consider a…
We have presented a consistent electronic transport framework for the two-dimensional extended Holstein's organic molecular-crystal based upon complete quantum-mechanical treatment through the non-equilibrium Green's function (NEGF)…
In the present work, we study heat transport through a one dimensional time-dependent nanomechanical system. The microscopic model consists of coupled chains of atoms, considering local and non-local interactions between particles. We show…
We consider the problem of heat transport by vibrational modes (conduction) between Langevin thermostats connected by a central device. The latter is anharmonic and can be subject to large temperature differences and thus be out of…
We study nonequilibrium charge transport in a double-barrier Josephson junction, including nonstationary phenomena, using the time-dependent quasiclassical Keldysh Green's function formalism. We supplement the kinetic equations by…
We report a systematic study of transport properties of nanosytems with charge density waves. We demonstrate, how the presence of density waves modifies the current-voltage characteristics. On the other hand hand, we show that the density…
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…
Computationally inexpensive approximations describing electron-phonon scattering in molecular-scale conductors are derived from the non-equilibrium Green's function method. The accuracy is demonstrated with a first principles calculation on…
Quantum transport properties through some multilevel quantum dots sandwiched between two metallic contacts are investigated by the use of Green's function technique. Here we do parametric calculations, based on the tight-binding model, to…
We examine the electronic heat transport phenomena in nanoscale junctions composed of organic molecules coupled to two metallic reservoirs of different temperatures. The electronic heat flux and its dynamical noise properties are calculated…
A self-consistent method for calculating electron transport through a molecular device is proposed. It is based on density functional theory electronic structure calculations under periodic boundary conditions and implemented in the…
Electronic transport in a model molecular device coupled to local phonon modes is theoretically analyzed. The method allows for obtaining an accurate approximation of the system's quantum state irrespective of the electron and phonon energy…
We theoretically study the electrical, thermal and thermoelectric transport properties of graphene nanoribbons under torsional deformations. The modelling follows a nonequilibrium Green's function approach in the ballistic transport regime,…
Here we present a theoretical analysis of inelastic effects on thermoelectric properties of molecular-scale junction in both linear and nonlinear response regimes. Considered device is composed of molecular quantum dot (with discrete energy…