Related papers: First-principles modelling of molecular single-ele…
A concentrated suspension of lamellar colloidal particles (e. g. clay) is modelled by considering a single, uniformly charged, finite platelet confined with co- and counterions to a Wigner-Seitz (WS) cell. The system is treated within…
Current-density-functional theory is used to perturbatively calculate single-particle energies of open-shell atoms prepared in a current-carrying state. We focus on the highest occupied such energy, because its negative is, in principle,…
We study a superconducting single-charge transistor, where the coherence of Cooper pair tunneling is destroyed by the coupling to a tunable dissipative environment. Sequential tunneling and cotunneling processes are analyzed to construct…
We present a comprehensive investigation of nonequilibrium effects and self heating in single electron transfer devices based primarily on the Coulomb blockade effect. During an electron trapping process, a hot electron may be deposited in…
A first-principle model is proposed to study the electrostatic properties of a double-gated silicon slab of nano scale in the framework of density functional theory. The applied gate voltage is approximated as a variation of the…
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…
Molecular dynamics (MD) simulations are used to calculate transport coefficients in a two-component plasma interacting through a repulsive Coulomb potential. The thermal conductivity, electrical conductivity, electrothermal coefficient,…
Excitons and their constituent charge carriers play the central role in electroluminescence mechanisms determining the ultimate performance of organic optoelectronic devices. The involved processes and their dynamics are often studied with…
It is proposed two models describing transport and absorbtion processes that occur in nanoscale fragments of electrical circuits, pulled adsorbed molecules, atomic or molecular chains connecting electrodes. Discrete chain model of a…
We study interaction effects on transport through a small metallic cluster connected to two ferromagnetic leads (a single-electron spin-valve transistor) in the "orthodox model" for the Coulomb blockade. The non-local exchange between the…
The linear conductance of the single electron transistor is determined in the high temperature limit. Electron tunneling is treated nonperturbatively by means of a path integral formulation and the conductance is obtained from Kubo's…
We report a method using scanning tunnelling microscope single molecular break junction to simultaneously measure and correlate the single-molecule thermopower and electrical conductance. In contrast to previously reported approaches, it…
We employ density functional theory to calculate the self consistent electronic structure, free energy and linear source-drain conductance of a lateral semiconductor quantum dot patterned via surface gates on the 2DEG formed at the…
The condensation energy of the homogeneous electron gas is calculated within the density functional theory for superconductors. Purely electronic considerations include the exchange energy exactly and the correlation energy on a level of…
Classical molecular dynamics simulations have recently become a standard tool for the study of electrochemical systems. State-of-the-art approaches represent the electrodes as perfect conductors, modelling their responses to the charge…
Using first principles molecular dynamics simulations, we have determined the threshold displacement energies and the associated created defects in cubic silicon carbide. Contrary to previous studies using classical molecular dynamics, we…
Impressive advances in the field of molecular spintronics allow one to study electron transport through individual magnetic molecules embedded between metallic leads in the purely quantum regime of single electron tunneling. Besides…
We report a method for the evaluation of the one-loop self-energy, to all orders in the external binding field, using a Gaussian basis set expansion. This choice of basis is motivated by its widespread use in molecular calculations. For a…
We introduce a new implementation of time-dependent density-functional theory which allows the \emph{entire} spectrum of a molecule or extended system to be computed with a numerical effort comparable to that of a \emph{single} standard…
Recent experiments demonstrate a temperature control of the electric conduction through a ferrocene-based molecular junction. Here we examine the results in view of determining means to distinguish between transport through single-particle…