Related papers: Modeling Interfacial Electron Transfer using Path …
In this work we theoretically study steady state thermoelectric transport through a single-molecule junction with a long chain-like bridge. Electron transmission through the system is computed using a tight-binding model for the bridge. We…
Electron transport is of fundamental importance, and has application in a variety of fields. Different scattering mechanisms affect electron transport in solids. It is important to comprehensively understand these mechanisms and their…
A crucial aspect in the simulation of electrochemical interfaces consists in treating the distribution of electronic charge of electrode materials that are put in contact with an electrolyte solution. Recently, it has been shown how a…
This work describes a new 1D hybrid approach for modeling atmospheric pressure discharges featuring complex chemistry. In this approach electrons are described fully kinetically using Particle-In-Cell/Monte-Carlo (PIC/MCC) scheme, whereas…
We investigate the time an electronic excitation travels in a supermolecular setup using a measurement process in an open quantum-system framework. The approach is based on the stochastic Schr\"odinger equation and uses a Hamiltonian from…
I propose a path integral description of the Su-Schrieffer-Heeger Hamiltonian, both in one and two dimensions, after mapping the real space model onto the time scale. While the lattice degrees of freedom are classical functions of time and…
Electron dynamics in crystalline semiconductors is described by distinguishing between an instantaneous velocity related to electron's momentum and an average velocity related to its quasi-momentum in a periodic potential. It is shown that…
Fluctuating-charge models are computationally efficient methods of treating polarization and charge-transfer phenomena in molecular mechanics and classical molecular dynamics simulations. They are also theoretically appealing as they are…
This study investigates the ionization and excitation processes induced by electron impact between two configurations or superconfigurations. Rate coefficients are calculated for transition arrays or super-transition arrays rather than…
We discuss the heat transfer by photons between two metals coupled by a linear element with a reactive impedance. Using a simple circuit approach, we calculate the spectral power transmitted from one resistor to the other and find that it…
Electric, thermal and thermoelectric transport in correlated electron systems probe different aspects of the many-body dynamics, and thus provide complementary information. These are well studied in the low- and high-temperature limits,…
An implicit method for radiative transfer in SPH is described. The diffusion approximation is used, and the hydrodynamic calculations are performed by a fully three--dimensional SPH code. Instead of the energy equation of state for an ideal…
We present a comprehensive analytical study of radiative transfer using the method of moments and include the effects of non-isotropic scattering in the coherent limit. Within this unified formalism, we derive the governing equations and…
An exact Quantum Kinetic Monte Carlo method is proposed to calculate electron transport for 1D Fermi Hubbard model. The method is directly formulated in real time and can be applied to extract time dependent dynamics of general interacting…
The acceleration and transport of energetic electrons during solar flares is one of the outstanding topics in solar physics. Recent X-ray and radio imaging and spectroscopy observations have provided diagnostics of the distribution of…
We present simulations of an imaging mechanism that reveals the trajectories of electrons in a two-dimensional electron gas (2DEG), as well as simulations of the electron flow in zero and small magnetic fields. The end goal of this work is…
A mean-field model to describe electron transfer processes in ion-molecule collisions at the $\hbar =0$ level is presented and applied to collisions involving water and ammonia molecules. Multicenter model potentials account for the…
The equilibrium thermodynamics of the two dimensional Su-Schrieffer-Heeger Model is derived by means of a path integral method which accounts for the variable range of the electronic hopping processes. While the lattice degrees of freedom…
Electron transfer (ET) between primary electron donors and acceptors is modeled in the photosystem II reaction center (RC). Our model includes (i) two discrete energy levels associated with donor and acceptor, interacting through a…
Highly energetic ions traversing a two-dimensional material such as graphene produce strong electronic excitations. Electrons excited to energy states above the work function can give rise to secondary electron emission, reducing the amount…