Related papers: Modeling Interfacial Electron Transfer using Path …
In this paper, we investigate the non-Markovian dynamics of a model to mimic the excitation energy transfer (EET) between chromophores in photosynthesis systems. The numerical path integral method is used. This method includes the…
Energy-changing electron-hydrogen atom collisions are crucial to regulating the energy balance in astrophysical and laboratory plasmas and relevant to the formation of stellar atmospheres, recombination in H-II clouds, primordial…
Mean-field molecular dynamics based on path integrals is used to approximate canonical quantum observables for particle systems consisting of nuclei and electrons. A computational bottleneck is the sampling from the Gibbs density of the…
Synchrotron emissivities, absorptivities, and Faraday rotation and conversion coefficients are needed in modeling a variety of astrophysical sources, including Event Horizon Telescope (EHT) sources. We develop a method for estimating…
A self-consistent method for calculating electron transport through a molecular device is proposed. It is based on density functional theory electronic structure calculations under periodic boundary conditions and implemented in the…
In this review we consider those processes in condensed matter that involve the irreversible flow of energy between electrons and nuclei that follows from a system being taken out of equilibrium. We survey some of the more important…
A general approach to calculate the diabatic surfaces for electron-transfer reactions is presented, based on first-principles molecular dynamics of the active centers and their surrounding medium. The excitation energy corresponding to the…
We analyze the attosecond electron dynamics in hydrogen molecular ion driven by an external intense laser field using ab-initio numerical simulations of the corresponding time-dependent Schr{\"{o}}dinger equation and Bohmian trajectories.…
We extract electron transport properties from atomistic simulations of a two-component plasma, by mapping the long-wavelength behaviour to a two-fluid model. The mapping procedure is performed via Markov Chain Monte Carlo sampling over…
The complex amplitudes of the electronic wavefunctions on different sites are used as Kramers variables for describing Electron Transfer. The strong coupling of the electronic charge to the many nuclei, ions, dipoles, etc, of the…
We present an effective theory for describing electron dynamics driven by an optical external field in a Schr\"{o}dinger's cat state. We show that the electron density matrix evolves as an average over trajectories $\{\rho_\alpha\}$…
We apply field-particle correlations -- a technique that tracks the time-averaged velocity-space structure of the energy density transfer rate between electromagnetic fields and plasma particles -- to data drawn from a hybrid Vlasov-Maxwell…
We consider trasfer-ionization in collisions of fast (3.6 -- 11 MeV/u) protons, alpha-particles and lithium nuclei with helium atoms. There are just a few basic mechanisms contributing to this process which can be grouped into correlated…
Transport of fast electron in overdense plasmas is of key importance in high energy density physics. However, it is challenging to diagnose the fast electron transport in experiments. In this article, we study coherent transition radiation…
The computational study of energy storage and conversion processes calls for simulation techniques that can reproduce the electronic response of metal electrodes under electric fields. Despite recent advancements in machine-learning methods…
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…
We describe a method for numerically incorporating electron--electron scattering in quantum wells for small deviations of the distribution function from equilibrium, within the framework of the Boltzmann equation. For a given temperature…
Molecular systems containing donor-bridge-acceptor sites or molecular antennas constitute promising candidates for organic photovoltaic device implementation. Photo-induced electron transfer in multi-chromophore molecular systems is defined…
Data for inelastic processes due to hydrogen atom collisions with iron are needed for accurate modelling of the iron spectrum in late-type stars. Excitation and charge transfer in low-energy Fe+H collisions is studied theoretically using a…
We compare numerical methods for solving the radiative transfer equation in the context of the photoionization of intergalactic gaseous hydrogen and helium by a central radiating source. Direct integration of the radiative transfer equation…