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We report first principles analysis of electron-phonon coupling in molecular devices under external bias voltage and during current flow. Our theory and computational framework are based carrying out density functional theory within the…
Equilibrium molecular dynamics simulation and the Green-Kubo formalism were used to calculate self-diffusion coefficient, shear viscosity,and thermal conductivity for 30 different quadrupolar two-center Lennard-Jones fluids along the bubble…
We present an efficient implemention of a non-equilibrium Green function (NEGF) method for self-consistent calculations of electron transport and forces in nanostructured materials. The electronic structure is described at the level of…
Typical experimental measurement is set up as a study of the system's response to a stationary external excitation. This approach considers any random fluctuation of the signal as spurious contribution which is to be eliminated via…
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 present a conceptually simple method for treating electron-phonon scattering and phonon limited mobilities. By combining Green's function based transport calculations and molecular dynamics (MD), we obtain a temperature dependent…
We study thermoelectric transport through double quantum dots system with spin-dependent interdot coupling and ferromagnetic electrodes by means of the non-equilibrium Green function in the linear response regime. It is found that the…
We investigate the thermoelectric transport properties of an interacting parallel double quantum dot in the Coulomb-blockade regime. Building on an analytical solution based on an equation-of-motion technique, we extend the formalism for…
We study dynamic nonequilibrium electron charging phenomena in ballistic molecular devices at room temperature that compromise their response to bias and whose nature is evidently distinguishable from static Schottky-type potential…
We study electron transport through a quantum interferometer with side-coupled quantum dots. The interferometer, threaded by a magnetic flux $\phi$, is attached symmetrically to two semi-infinite one-dimensional metallic electrodes. 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…
Transport in molecular electronic devices is different from that in semiconductor mesoscopic devices in two important aspects: (1) the effect of the electronic structure and (2) the effect of the interface to the external contact. A…
Nonequilibrium electronic transport through a molecular level weakly coupled to a single coherent phonon/vibration mode has been studied for superconducting leads. The Keldysh Green function formalism is used to compute the current for the…
An integrated piecewise thermal equilibrium approach based on the first-principles calculation method has been developed to calculate bias dependent electronic structures and current- and differential conductance-voltage characteristics of…
We theoretically investigate the transport properties of a molecule embedded in one arm of a mesoscopic Aharonov-Bohm interferometer. Due to the presence of phonons the molecule level position ($\epsilon_d$) and the electron-electron…
A model is developed describing the energy distribution of quasi-particles in a quasi-one dimensional, normal metal wire, where the transport is diffusive, connected between equilibrium reservoirs. When an ac bias is applied to the wire by…
We model a small quantum dot with a magnetic impurity by the Anderson Hamiltonian with a supplementary exchange interaction term. The transport calculations are performed by means of the Green functions within the equation of motion scheme,…
We theoretically study the electronic transport in the monolayer of dithiolated phenylene vinylene oligomeres coupled to the (111) surfaces of gold electrodes. We use non-equilibrium Green functions (NEGF) and density functional theory(DFT)…
The conductance through a molecular device including electron-electron and electron-phonon interactions is calculated using the Numerical Renormalization Group method. At low temperatures and weak electron-phonon coupling the properties of…
Correlation effects in the transport properties of a single quantum level coupled to electron reservoirs are discussed theoretically using a non-equilibrium Green functions approach. Our method is based on the introduction of a second-order…