Related papers: Conformational dynamics modulating electron transf…
The time-development of photoexcitations in molecular aggregates exhibits specific dynamics of electronic states and vibrational wavefunction. We discuss the dynamical formation of entanglement between electronic and vibrational degrees of…
A theory of transverse electron transport coupled with heat transfer in semiconductor thin films is developed conceptually modeling structures of modern electronics. The transverse currents generate Joule heat with positive feedback through…
We study the transport dynamics of an interacting tilted (Stark) chain. We show that the crossover between diffusive and subdiffusive dynamics is governed by $F\sqrt{L}$, where $F$ is the strength of the field, and $L$ is the wave-length of…
The transport properties of interacting electrons for which the spin degree of freedom is taken into account are numerically studied for small two dimensional diffusive clusters. On-site electron-electron interactions tend to delocalize the…
Charge transfer plays a crucial role in many processes of interest in physics, chemistry, and bio-chemistry. In many applications the size of the systems involved calls for time-dependent density functional theory (TDDFT) to be used in…
On the elementary level, electronic current consists of individual electron tunnelling events that are separated by random time intervals. The waiting time distribution is a probability to observe the electron transfer in the detector…
We present theoretical models for the time-dependent voltage of an electrochemical cell in response to a current step, including effects of diffuse charge (or "space charge") near the electrodes on Faradaic reaction kinetics. The full model…
We study the model of a molecular switch comprised of a molecule with a soft vibrational degree of freedom coupled to metallic leads. In the presence of strong electron-ion interaction, different charge states of the molecule correspond to…
The role of the discontinuity of the exchange-correlation potential of density functional theory is studied in the context of electron transport and shown to be intimately related to Coulomb blockade. By following the time evolution of an…
A simple model is constructed to describe dissociation of charge transfer excitons in bulk heterojunction solar cells, and its dependence on the physical parameters of the system. In bulk heterojunction organic photovoltaics (OPVs), exciton…
We derive equations of motion for the reduced density matrix of a molecular system which undergoes energy transfer dynamics competing with fast internal conversion channels. Environmental degrees of freedom of such a system have no time to…
We have analyzed Coulomb drag between currents of interacting electrons in two parallel one-dimensional conductors of finite length $L$ attached to external reservoirs. For strong coupling, the relative fluctuations of electron density in…
We propose an analytical method for understanding the problem of multi-channel electron transfer reaction in solution, modeled by a particle undergoing diffusive motion under the influence of one donor and several acceptor potentials. The…
The time-dependent exchange-correlation potential has an unusual task in directing fictitious non-interacting electrons to move with exactly the same probability density as true interacting electrons. This has intriguing implications for…
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…
Surface sensitive electric current measurements are important experimental tools poorly corroborated by theoretical models. We show that the drift-diffusion equations offer a framework for a consistent description of such experiments. The…
A closed set of coupled equations of motion for the description of time-dependent electron transport is derived. It provides the time evolution of energy-resolved quantities constructed from non-equilibrium Green functions. By means of an…
Diffusion in an evolving environment is studied by continuos-time Monte Carlo simulations. Diffusion is modelled by continuos-time random walkers on a lattice, in a dynamic environment provided by bubbles between two one-dimensional…
Electron transfer (ET) at electrochemical interfaces is central to energy conversion and storage, yet its theoretical and computational modeling remain active research areas. This review elucidates key concepts and theories of ET kinetics,…
We develop a theory of far from the equilibrium transport in arrays of tunnel junctions. We find that if the rate of the electron-electron interactions exceeds the rate of the electron-phonon energy exchange, the energy relaxation ensuring…