Related papers: Nonadiabatic vibronic effects in single-molecule j…
The interplay of nuclear and electronic dynamics characterizes the multi-dimensional electronic spectra of various molecular and solid-state systems. Theoretically, the observable effect of such interplay can be accounted for by response…
We derive a Hierarchical Equations of Motion (HEOM) description of nonadiabatic Herzberg-Teller type coupling effects and of non-Condon effects in a system of electronic transitions interacting with intra- and inter-molecular vibrational…
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…
We present an application of a new formalism to treat the quantum transport properties of fully interacting nanoscale junctions [Phys. Rev. B {\bf 84}, 235428 (2011)]. We consider a model single-molecule nanojunction in the presence of two…
We study charge and energy transfer in two-site molecular electronic junctions in which electron transport is assisted by a vibrational mode. To understand the role of mode harmonicity/anharmonicity on transport behavior, we consider two…
In this work we study the effects of nonadiabatic external driving on the thermodynamics of an electronic system coupled to two electronic leads and to a phonon mode, with and without damping. In the limit of slow driving, we establish…
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…
We analyze various limits of vibrationally coupled resonant electron transport in single-molecule junctions. Based on a master equation approach, we discuss analytic and numerical results for junctions under a high bias voltage or weak…
The molecular junction geometry is modelled in terms of nuclear degrees of freedom that are embedded in a stochastic quantum environment of non-equilibrium electrons. Time-evolution of the molecular geometry is governed via a mean force, a…
The influence of vibrational motion on electron conduction through single molecules bound to metal electrodes is investigated employing first-principles electronic-structure calculations and projection-operator Green's function methods.…
A new methodology of simulating nonadiabatic dynamics using frozen-width Gaussian wavepackets within the moving crude adiabatic representation with the on-the-fly evaluation of electronic structure is presented. The main feature of the new…
The quantum nonlinear dimer consisting of an electron shuttling between the two sites and in weak interaction with vibrations, is studied numerically under the application of a DC electric field. A field-induced resonance phenomenon between…
In the present work, we theoretically analyze the steady-state thermoelectric transport through a single-molecule junction with a vibrating bridge. Thermally induced charge current in the system is explored using a nonequilibrium Green's…
The relaxation dynamics of correlated electron transport (ET) along molecular chains is studied based on a substantially improved numerically exact path integral Monte Carlo (PIMC) approach. As archetypical model we consider a Hubbard chain…
We propose a simple scheme that describes accurately essential non-equilibrium effects in nanoscale electronics devices using equilibrium transport theory. The scheme, which is based on the alignment and dealignment of the junction…
We investigate a spin-boson inspired model of electron transfer, where the diabatic coupling is given by a position-dependent phase, exp(iWx). We consider both equilibrium and nonequilibrium initial conditions. We show that, for this model,…
We describe how to treat the interaction of travelling electrons with localised vibrational modes in nanojunctions. We present a multichannel scattering technique which can be applied to calculate the transport properties for realistic…
Electron coupling to intra- and inter-molecular vibrational modes is investigated in models appropriate to single crystal organic semiconductors, such as oligoacenes. Focus is on spectral and transport properties of these systems beyond…
We perform model calculations for a stretched LiF molecule, demonstrating that nonadiabatic charge transfer effects can be accurately and seamlessly described within a density functional framework. In alkali halides like LiF, there is an…
We use the equations of motion of non-interacting electrons in a one-dimensional system to numerically study different aspects of charge pumping. We study the effects of the pumping frequency, amplitude, band filling and finite bias on the…