Related papers: Exact solution of long-range electron transfer thr…
Effects of the electron-electron interaction on tunneling into a metal in ultra-high magnetic field (ultra-quantum limit) are studied. The range of the interaction is found to have a decisive effect both on the nature of the field-induced…
In this paper we present a simple model for computing single electron exchange between light nuclei. The electronic capture is pictured as a tunnelling process in a model potential. This allows to analytically compute the transmission…
In this paper we show an approach to electron transport in double barrier structures which unifies the well known sequential and resonant tunneling models in the widest range of transport regimes, from completely coherent to completely…
A non-empirical exchange functional based on an interpolation between two limits of electron density: slowly varying limit and asymptotic limit, is proposed. In the slowly varying limit, we follow the study by Kleinman in 1984 which…
It is proposed two models describing transport and absorbtion processes that occur in nanoscale fragments of electrical circuits, pulled adsorbed molecules, atomic or molecular chains connecting electrodes. Discrete chain model of a…
For the description of the transport of electrons across a quantum dot, which is tunnel coupled to leads at different chemical potentials, it is usual to assume that the total Hamiltonian of the composite system of the leads and the quantum…
Electron transfer is at the heart of many fundamental physical, chemical, and biochemical processes essential for life. The exact simulation of these reactions is often hindered by the large number of degrees of freedom and by the essential…
The electric double layer (EDL) that forms at the interface between metals and ionic solutions is at the heart of various energy technologies. Recent experimental data have challenged our traditional understanding of the EDL charging…
We derive an explicit expression for the quantum conductivity of a molecular wire containing a redox center, which is embedded in an electrochemical environment. The redox center interacts with the solvent, and the average over the solvent…
The scattering phase shift of an electron transferred through a quantum dot is studied within a model Hamiltonian, accounting for both the electron--electron interaction in the dot and a finite temperature. It is shown that, unlike in an…
The essence of a chemical reaction lies in the redistribution and reorganization of electrons, which is often manifested through electron transfer or the migration of electron pairs. These changes are inherently discrete and abrupt in the…
We present a theory of non-equilibrium long range charge transfer between donor and acceptor centers in a model polymer mediated by magnetic exciton (Kondo) bound states. Our model produces electron tunneling lengths easily exceeding…
In the present work we theoretically analyze electroluminescence occurring in a biased single-molecule junction with a chiral bridge imitated by a helical chain. We show that optical transitions between electron states of the chiral linker…
Marcus theory is fundamental to describing electron transfer reactions and quantifying their rates, effectively representing the energy surface associated with an electron transfer from the reactant to the product ionic state via parabolas…
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…
The global many-electron wave function overlap matrix accounts for all effects beyond the Born-Oppenheimer approximation in the discrete variable local diabatic representation, a numerically exact framework for modeling nonadiabatic conical…
We introduce a simple method for characterizing reactive pathways in quantum systems. Flux auto- correlation and cross-correlation functions are employed to develop a quantitative measure of dynamical coupling in quantum transition events,…
We study electron transfer between two separated nuclei using local control theory. By conditioning the algorithm in a symmetric system formed by two protons, one can favored slow transfer processes, where tunneling is the main mechanism,…
The interaction between molecular (atomic) electron(s) and the vacuum field of a reflective cavity generates a significant interest thanks to the rapid developments in nanophotonics. Such interaction which lies within the realm of cavity…
For a non-superconducting system, the electronic tunneling current through an insulating barrier is calculated, including interaction effects. The exact Hamiltonian of the full system is projected onto the subspaces of the "left" and…