Related papers: Modeling Interfacial Electron Transfer using Path …
The photoelectric effect has a sister process relevant in optoelectronics called internal photoemission. Here an electron is photoemitted from a metal into a semiconductor. While the photoelectric effect takes place within less than 100…
Transfer matrix method is a well-known and extensively used tool to compute the reflection and transmission coefficients of electromagnetic waves when interacting with a system of layers parallel to each other. We present here a modified…
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…
Electron-ion interactions play a central role for the energy relaxation processes and ultra-fast structure dynamics in laser-heated matter. The accurate prediction of the electron-ion energy exchange in a transient excited two-temperature…
A method to calculate the statistics of energy exchange between quantum systems is presented. The generating function of this statistics is expressed through a Keldysh path integral. The method is first applied to the problem of heat…
An integrated piecewise thermal equilibrium approach based on the first-principles calculation method has been developed to calculate bias dependent electronic structures and current- and differential conductance-voltage characteristics of…
Intermolecular electron transfer reaction often occurs over long range distances (i.e. up to several tens of angstroms) and plays a key role in various physical, chemical and biological processes. In these reactions the rate constant of…
We reformulate and extend porous electrode theory for non-ideal active materials, including those capable of phase transformations. Using principles of non-equilibrium thermodynamics, we relate the cell voltage, ionic fluxes, and Faradaic…
Interfaces play a crucial role in energy transport at the nanoscale. However, direct experimental observations of interfacial thermal conductance across molecular junctions have remained challenging due to the high spatiotemporal resolution…
Materials in which heat and entropy can be transmitted by directed ballistic pulses can trigger new approaches to energy transduction in solids. We predict that a ballistic energy transfer mode, with heat propagation governed by a wave…
We simulate the long-range inter-complex electronic energy transfer in Photosystem II -- from the antenna complex, via a core complex, to the reaction center -- using a non-Markovian (ZOFE) quantum master equation description that allows us…
To determine the electron heat flux density on macroscopic scales, the most widely used approach is to solve a diffusion equation through a multi-group technique. This method is however restricted to transport induced by temperature…
The variation with energy of the total cross section for elastic electron scattering from atoms of several elements is caused primarily by shape resonances corresponding to the formation of temporary negative ions. It is shown that such…
We propose a dynamic mechanism for the reversible regulation of photosynthesis in varying light environments. We employ a three-level quantum model to take into account the correlations between charge donors and charge acceptors immediately…
Electron transfer (ET) across molecular chains including an impurity is studied based on a recently improved real-time path integral Monte Carlo (PIMC) approach [J. Chem. Phys. {\bf 121}, 12696 (2004)]. The reduced electronic dynamics is…
The paper presents the algorithm of a code written for computing the cross section for a charge transfer process involving a neutral molecule and a monatomic ion. The entrance and exit potential energy surfaces, driving the collision…
We present a numerical study of a multichannel electronic Mach-Zehnder interferometer, based on magnetically-driven non-interacting edge states. The electron path is defined by a full-scale potential landscape on the two-dimensional…
Time-resolved Faraday rotation has recently demonstrated coherent transfer of electron spin between quantum dots coupled by conjugated molecules. Using a transfer Hamiltonian ansatz for the coupled quantum dots, we calculate the Faraday…
A theoretical method for the estimation of cross sections and rates for excitation and charge transfer processes in low-energy hydrogen atom collisions with neutral atoms, based on an asymptotic two-electron model of ionic-covalent…
The simulation of non-equilibrium electron distributions is essential for capturing light-metal interactions and therefore the study of photoabsorption, photocatalysis, laser ablation, and many other phenomena. Current methodologies, such…