Related papers: Time-dependent electron transfer and energy dissip…
We numerically investigate the thermoelectric properties of a triangle quantum dot connected to metallic electrodes using the non-equilibrium Green's function method in the Anderson model. Exploiting the equation of motion method in the…
We describe a model of electron transfer reactions affected by local binding to the donor or acceptor sites of a particle in equilibrium with the solution. The statistics of fluctuations of the donor-acceptor energy gap caused by…
Electron-hole pair creation by an adsorbate incident on a metal surface is described using \textit{ab initio} methods. The approach starts with standard first principles electronic structure theory, and proceeds to combine classical,…
We study consequences of gauge invariance and charge conservation of an electron gas in a strong random potential perturbed by a weak electromagnetic field. We use quantum equations of motion and Ward identities for one- and two-particle…
A practical computational scheme based on time-dependent density functional theory (TDDFT) and ultrasoft pseudopotential (USPP) is developed to study electron dynamics in real time. A modified Crank-Nicolson time-stepping algorithm is…
Time-resolved photoemission experiments can reveal fascinating quantum dynamics of correlated electrons. However, the thermalization of the electronic system is typically so fast that very short probe pulses are necessary to resolve the…
The description of the chemical bond between a solid surface and an atom or a molecule is the fundamental basis for understanding a broad range of scientific problems in heterogeneous catalysis, semiconductor device fabrication, and fuel…
We develop a theory for heat transport via electromagnetic waves inside media, and use it to derive a spatially nonlocal thermal conductivity tensor, in terms of the electromagnetic Green's function and potential, for any given system.…
Energy dissipation in water is very fast and more efficient than in many other liquids. This behavior is commonly attributed to the intermolecular interactions associated with hydrogen bonding. Here, we investigate the dynamic energy flow…
The problem of transient hysteresis cycles induced by the pre-sliding kinetic friction is relevant for analyzing the system dynamics e.g. of micro- and nano-positioning instruments and devices and their controlled operation. The associated…
Electron transport is theoretically investigated in a molecular device made of anthracene molecule attached to the electrodes by thiol end groups in two different configurations (para and meta, respectively). Molecular system is described…
Swift electrons passing near or through metallic structures have proven to be an excellent tool for studying plasmons and other types of confined optical modes involving collective charge oscillations in the materials hybridized with…
In this work, we investigate the relative importance of electronic and phononic energy dissipation during the molecular adsorption of CO on Cu(110). Initial sticking probabilities as a function of impact energy for CO impinging at normal…
Within the framework of quantization of the macroscopic electromagnetic field, equations of motion and an effective Hamiltonian for treating both the resonant dipole-dipole interaction between two-level atoms and the resonant atom-field…
A model is developed for describing the transport of charged colloidal particles in an evaporating sessile droplet on the electrified metal substrate in the presence of a solvent flow. The model takes into account the electric charge of…
The interaction between an atom and the quantized electromagnetic field depends on the position of the atom. Then the atom experiences a force which is the minus gradient of this interaction. Through the Heisenberg equations of motion and…
We investigate the time-dependent reformation of the quasiparticle peak in a correlated metal near the Mott transition, after the system is quenched into a hot electron state and equilibrates with an environment which is colder than the…
We compute the transient dynamics of phonons in contact with high energy "hot" charge carriers in 12 polar and non-polar semiconductors, using a first-principles Boltzmann transport framework. For most materials, we find that the decay in…
Previous formulations of heating and transport associated with strong magnetohydrodynamic (MHD) turbulence are generalized to incorporate separate internal energy equations for electrons and protons. Electron heat conduction is included.…
The impacts of both exchange interaction and electron correlation, as well as their combined impact, on electron elastic scattering off a semifilled shell Mn(...$3d^{5}$$4s^{2}$, $^{6}S$) atom are theoretically studied in the electron…