Related papers: Current-induced atomic motion, structural instabil…
In this work we consider a current carrying molecular junction with both electron-phonon and electron-electron interactions taken into account. After performing Lang-Firsov transformation and considering Markov approximations in accordance…
Negative differential resistance - a decrease in current with increasing bias voltage - is a counter-intuitive effect that is observed in various molecular junctions. Here, we present a novel mechanism that may be responsible for such an…
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.…
Using non-equilibrium Green's functions, we derive a formula for the electron current through a lead-molecule-lead nanojunction where the interactions are not restricted to the central region, but are spread throughout the system, including…
We present a combined theoretical approach to study the nonequilibrium transport properties of nanoscale systems coupled to metallic electrodes and exhibiting strong electron-phonon interactions. We use the Keldysh Green function formalism…
We propose a new method for simulating electron dynamics in open quantum systems out of equilibrium, using a finite atomistic model. The proposed method is motivated by the intuitive and practical nature of the driven Liouville von-Neumann…
We develop a numerically exact scheme for resumming certain classes of Feynman diagrams in the self-consistent perturbation expansion for the electron and magnon self-energies in the nonequilibrium Green function formalism applied to a…
Electronic transport properties for single-molecule junctions have been widely measured by several techniques, including mechanically controllable break junctions, electromigration break junctions or by means of scanning tunneling…
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 introduce diagrammatic technique for Hubbard nonequilibrium Green functions (NEGF). The formulation is an extension of equilibrium considerations for strongly correlated lattice models to description of current carrying molecular…
Mean field theory is applied to nonequilibrium thermal energy transport in a model molecular junction. An approximation to the total time-dependent heat current in the junction is constructed using an ensemble of Ehrenfest trajectories, and…
The transport properties of a conduction junction model characterized by two mutually coupled channels that strongly differ in their couplings to the leads are investigated. Models of this type describe molecular redox junctions (where a…
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…
Based on generalized quantum Langevin equations for the tight-binding wave function amplitudes and lattice displacements, electron and phonon quantum transport are obtained exactly using molecular dynamics (MD) in the ballistic regime. The…
We consider a molecular junction immersed in a solvent where the electron transfer is dominated by Marcus-type steps. However, the successive nature of the charge transfer through the junction does not imply that the solvent reach thermal…
Electronic conductance through a single molecule is sensitive towards its structural orientation between two electrodes, owing to the distribution of molecular orbitals and their coupling to the electrode levels, that are governed by…
Results are presented for the quench dynamics of a clean and interacting electron system, where the quench involves varying the strength of the attractive interaction along arbitrary quench trajectories. The initial state before the quench…
Understanding time-resolved quantum transport is crucial for developing next-generation quantum technologies, particularly in nano- and molecular junctions subjected to time-dependent perturbations. Traditional steady-state approaches to…
In this paper we study analytically a one-dimensional model for a semiconductor-metal junction. We study the formation of Tamm states and how they evolve when the semi-infinite semiconductor and metal are coupled together. The non-linear…
Heterogeneous nucleation on catalytic surfaces plunged into a fluid is described through a stochastic model. To generate this non-equilibrium process we assume that the turn on of a electrostatic potential triggers a complex dynamics that…