相关论文: The transfer of energy between electrons and ions …
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…
An approach to non-adiabatic dynamics of atoms in molecular and condensed matter systems under general non-equilibrium conditions is proposed. In this method interaction between nuclei and electrons is considered explicitly up to the second…
For interacting electrons in solids, Heisenberg's equation is used to calculate the distribution in energy of transitions induced by adding an electron to an atomic-like spin orbital. This is the projected density of transitions which…
Equilibrium thermodynamics is grounded in the law of energy conservation, with a specific focus on how systems exchange energy with their environment during transitions between equilibrium states. These transitions are typically…
We study a moving adsorbate interacting with a metal electrode immersed in a solvent using the time-dependent Newns-Anderson-Schmickler model Hamiltonian. We have adopted a semiclassical trajectory treatment of the adsorbate to discuss the…
The rate of electron transfer between a molecular species and a metal, each at a different local temperature, is examined theoretically through implementation of a bithermal (characterized by two temperatures) Marcus formalism. Expressions…
A new statistical model for the combined effects of decoherence, energy redistribution and dissipation on electron transport in large quantum systems is introduced. The essential idea is to consider the electron phase information to be lost…
We propose an analytical model based on diffusion-reaction equation approach for electrochemical electron transfer reaction, where the rate is limited by the electron transfer process. The electron transfer from an ion in solution to the…
Electron transmission through molecules and molecular interfaces has been a subject of intensive research due to recent interest in electron transfer phenomena underlying the operation of the scanning tunneling microscope (STM) on one hand,…
Ehrenfest urns with interaction that are connected in a ring is considered as a paradigm model for non-equilibrium thermodynamics and is shown to exhibit two distinct non-equilibrium steady states (NESS) of uniform and non-uniform particle…
We present first-principles calculations of the rate of energy exchanges between electrons and ions in nonequilibrium warm dense plasmas, liquid metals and hot solids, a fundamental property for which various models offer diverging…
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…
Ultrafast optical excitation of metals induces a non-equilibrium energy distribution in the electronic system, with a characteristic step-structure determined by Pauli blocking. On a femtosecond timescale, electron-electron scattering…
We perform simulations to investigate how the energy carried by a molecule transfers to others in an equilibrium gas model. For this purpose we consider a microcanonical ensemble of equilibrium gas systems, each of them contains a tagged…
The change of the vibrational energy within a molecule after collisions with another molecule plays an essential role in the evolution of molecular internal energy distributions, which is also the limiting process in the relaxation of the…
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…
The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…
An approach to electron correlation effects in atoms that uses quantum trajectories is presented. A comparison with the exact quantum mechanical results for 1D Helium atom shows that the major features of the correlated ground state…
As a realistic model of a quantum system of matter, this paper investigates the gravitational-wave effects on a hydrogen-like atom. By formulating the tetrad formalism of linearized gravity, we naturally incorporate the gravitational-wave…
A unified view on macroscopic thermodynamics and quantum transport is presented. Thermodynamic processes with an exchange of energy between two systems necessarily involve the flow of other balanceable quantities. These flows are first…