Related papers: A semiclassical model for charge transfer along io…
We introduce a theoretical and numerical method to investigate the flow of charged fluid mixtures under extreme confinement. We model the electrolyte solution as a ternary mixture, comprising two ionic species of opposite charge and a third…
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 study charge transport driven by deformations in molecular rings and chains. Level crossings and the associated Longuet-Higgins phase play a central role in this theory. In molecular rings a vanishing cycle of shears pinching a gap…
We consider the dynamics of noninteracting electrons on a square lattice in the presence of a magnetic flux {\alpha} and a dc electric field E oriented along the lattice diagonal. In general, the adiabatic dynamics of an electron will be…
We investigate the coupled dynamics of concentration and charge in asymmetric 1:1 electrolytes, focusing on the interplay between diffusion asymmetry and external electric fields. Using Brownian dynamics simulations and linearized…
We investigate electron transport through a mixed-valence molecular complex in which an excess electron can tunnel between hetero-valent transition metal ions, each having a fixed localized spin. We show that in this class of molecules the…
Vibrationally inelastic electron transport through a flexible molecular junction is investigated. The study is based on a mechanistic model for a biphenyl molecule between two metal electrodes. Employing methods from electron-molecule…
In the present contribution, by studying a fractional version of Dirac's equation for the electron, we show that the phenomenon of Zitterbewegung in a coarse-grained medium exhibits a transient oscillatory behavior, rather than a purely…
We introduce an improved semiclassical dynamics approach to quantum vibrational spectroscopy. In this method, a harmonic-based phase space sampling is preliminarily driven toward non-harmonic quantization by slowly switching on the actual…
Inelastic scattering and carrier capture by defects in semiconductors are the primary causes of hot-electron-mediated degradation of power devices, which holds up their commercial development. At the same time, carrier capture is a major…
In nanoparticulate phase-separating electrodes, phase separation inside the particles can be hindered during their charge/discharge cycles even when a thermodynamic driving force for phase separation exists. In such cases, particles may…
The Dicke model extended to two bosons of different frequencies or equivalent generalized Jahn-Teller lattice model are shown to exhibit a spontaneous quantum phase transition between the polaron-modified "quasi-normal" and squeezed…
An incommensurate charge density wave is a periodic modulation of charge that breaks translational symmetry at a momentum that does not coincide with the primitive lattice vectors. Its Goldstone excitation, the phason, comprises collective…
In this thesis, we have investigated the spreading of quantum correlations in isolated lattice models with short- or long-range interactions driven far from equilibrium via sudden global quenches. A general theoretical approach relying on a…
We examine, using mixed classical-quantum electron-ion dynamics, electron transfer in a donor-acceptor-like molecular junction system based on polyacetylene. We identify two qualitatively-different transfer regimes: hopping and tunnelling.…
Charge transport in organic semiconductors is notoriously extremely sensitive to the presence of disorder, both internal and external (i.e. related to the interactions with the dielectric layer), especially for n-type materials. Internal…
We construct a class of systems for which quantum dynamics can be expanded around a mean field approximation with essentially classical content. The modulus of the quantum overlap of mean field states naturally introduces a classical…
Using the semi-classical Boltzmann theory, we calculate the conductivity as function of the carrier density. As usually, we include the scattering from charged impurities, but conclude that the estimated impurity density is too low in order…
We study quasiperiodicity-induced localization of waves in strongly precompressed granular chains. We propose three different setups, inspired by the Aubry--Andr\'e (AA) model, of quasiperiodic chains; and we use these models to compare the…
In materials with strong electron-phonon ($e$-ph) interactions, the electrons carry a phonon cloud during their motion, forming quasiparticles known as polarons. Predicting charge transport and its temperature dependence in the polaron…