Related papers: Current-induced atomic motion, structural instabil…
A theoretical description of time correlation functions for electron properties in the presence of a positive ion of charge number Z is given. The simplest case of an electron gas distorted by a single ion is considered. A semi-classical…
Chiral-induced-spin-selectivity of electron transport and its interplay with DNA's mechanical motion is explored in a double stranded DNA helix with spin-orbit-coupling. The mechanical degree of freedom is treated as a stochastic classical…
We explore electron transport through a quantum dot coupled to the source and drain charge reservoirs We trace the transition from the Coulomb blockade regime to Kondo regime in the electron transport through the dot occuring when we…
We developed a set of equations to calculate the electronic Green's functions in a T-shaped multi-quantum dot system using the equation of motion method. We model the system using a generalized Anderson Hamiltonian which accounts for {\em…
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…
In this more pedagogical study we want to elucidate on stochastic aspects inherent to the (non-)equilibrium real time Green's function description (or `closed time path Green's function' -- CTPGF) of transport equations, the so called…
We present a microscopic model, describing current-driven switching in metallic atomic-size contacts. Applying a high current through an atomic-size contact, creates a strong electronic nonequilibrium that excites vibrational modes by…
Within a phonon-assisted resonance level model we develop a self-consistent procedure for calculating electron transport currents in molecular junctions with intermediate to strong electron-phonon interaction. The scheme takes into account…
Electronic-vibrational coupling in single-molecule junctions may result in current-induced bond rupture and is thus an important mechanism for the stability of molecular junctions. We use the hierarchical quantum master equation (HQME)…
The influence of an intramolecular proton transfer reaction on the conductance of a molecular junction is investigated employing a generic model, which includes the effects of the electric field of the gate and leads electrodes and the…
Controlling the direction and magnitude of both heat and electronic currents using rectifiers has significant implications for the advancement of molecular circuit design. In order to facilitate the implementation of new transport phenomena…
We investigate theoretically nonequilibrium quantum transport in a quantum dot attached to a Majorana bound state. Our approach is based on the Keldysh Green's function formalism, which allows us to investigate the electric current…
We describe a first-principles method for calculating electronic structure, vibrational modes and frequencies, electron-phonon couplings, and inelastic electron transport properties of an atomic-scale device bridging two metallic contacts…
Theoretical foundations of electron transport in mesoscopic systems, based on Landauer theory, Master equations or Onsager linear thermodynamics, are revisited to show that the noniteracting electrons model is insufficient to describe…
We formulate a semiclassical theory for electron transport in open quantum systems with electron-phonon interactions adequate for situations when the system's phonon dynamics is comparable with the electron transport timescale. Starting…
Ultrafast photoinduced dynamics of electronic excitation in molecular dimers is drastically affected by the dynamic reorganization of inter- and intra- molecular nuclear configuration modeled by a quantized nuclear degree of freedom [Cina…
This study investigates the potential impact of intramolecular excitations on the active regions of biomolecular chains, which may play a role in physiological processes within living cells. We assumed that an excitation localized in a…
In a current-carrying single-molecular junction (SMJ), a hierarchy of hybrid energy transport processes takes place under a highly nonequilibrium situation, including energy transfer from electrons to molecular vibrations via…
The formula derived by Meir and Wingreen [Phys. Rev. Lett. {\bf 68}, 2512 (1992)] for the electron current through a confined, central region containing interactions is generalized to the case of a nonorthogonal basis set. As in the…
The interaction between electronic and vibrational degrees of freedom is an important mechanism in nonequilibrium charge transport through molecular nanojunctions. While adiabatic polaron-type coupling has been studied in great detail, new…