相关论文: Simple Formula for Marcus-Hush-Chidsey Kinetics
The theoretical formalism of inclusive lepton-nucleus scattering in the two-nucleon emission channel is discussed in the context of a simplified approach, the modified convolution approximation. This allows one to write the 2p2h responses…
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 extend a recently introduced semiclassical approach to calculating the influence of local lattice fluctuations on electronic properties of metals and metallic molecular crystals. The effective action of electrons in degenerate orbital…
Groundwater flow can have a significant impact on the thermal response of ground heat exchangers. The moving infinite line source model is thus widely used in practice as it considers both conductive and advective heat transfert processes.…
Metal hydrides are promising candidates for hydrogen storage applications. From a materials discovery perspective, an accurate, efficient computational workflow is urgently required that can rapidly analyze/predict thermodynamic properties…
A simple and very flexible variational approach to the out-of-equilibrium quantum dynamics in strongly correlated electron systems is introduced through a time-dependent Gutzwiller wavefunction. As an application, we study the simple case…
Molecular dynamics simulations are used to study the mechanism and kinetics of hydrated electron diffusion. The electron center of mass is found to exhibit Brownian-type behavior with a diffusion coefficient considerably greater than that…
A new density functional theory (DFT) exchange-correlation functional for the exploration of reaction mechanisms is proposed. This new functional, denoted BMK (Boese-Martin for Kinetics), has an accuracy in the 2 kcal/mol range for…
When a laser field is incident on an overdense plasma it is unable to penetrate inside it. Nevertheless, a part of its energy gets transferred to the electrons through a variety of mechanisms (e.g. vacuum and $\vec{J}\times \vec{B}) heating…
Level density $\rho(E,{\bf Q})$ is derived within the micro-macroscopic approximation (MMA) for a system of strongly interacting Fermi particles with the energy $E$ and additional integrals of motion ${\bf Q}$, in line with several topics…
We evaluate various analytical models for the electron-ion energy transfer and compare the results to data from molecular dynamics (MD) simulations. The models tested includes energy transfer via strong binary collisions, Landau-Spitzer…
In engineering examples, one often encounters the need to sample from unnormalized distributions with complex shapes that may also be implicitly defined through a physical or numerical simulation model, making it computationally expensive…
Recent more precise experiments have revealed both a slow and a fast quantum oscillation in the c-axis resistivity of nearly optimal to overdoped electron-doped high temperature superconductor $\mathrm{Nd_{2-x}Ce_{x}CuO_{4}}$. Here we study…
The Hubbard model is a "highly oversimplified model" for electrons in a solid which interact with each other through extremely short ranged repulsive (Coulomb) interaction. The Hamiltonian of the Hubbard model consists of two pieces; H_hop…
In the present contribution, we derive from kinetic theory a unified fluid model for multicomponent plasmas by accounting for the electromagnetic field influence. We deal with a possible thermal nonequilibrium of the translational energy of…
Fermi's golden rule defines the transition rate between weakly coupled states and can thus be used to describe a multitude of molecular processes including electron-transfer reactions and light-matter interaction. However, it can only be…
Stochastic chemical systems with diffusion are modeled with a reaction-diffusion master equation. On a macroscopic level, the governing equation is a reaction-diffusion equation for the averages of the chemical species. On a mesoscopic…
The effects of meson-exchange currents (MEC) are computed for the one-particle one-hole transverse response function for finite nuclei at high momentum transfers $q$ in the region of the quasielastic peak. A semi-relativistic shell model is…
A theoretical model of electromigrative, diffusive and convectivetransport polymer-gel composites is presented. Bulk properties are derived from the standard electrokinetic model with an impenetrable charged sphere embedded in an…
We show a numerical scheme to solve the moment equations of the radiative transfer, i.e., M1 model which follows the evolution of the energy density, $ E $, and the energy flux, $ \mbox{\boldmath$F$} $. In our scheme we reconstruct the…