Related papers: Electron-hole pairs during the adsorption dynamics…
We present an ab initio study of core excitations of solid-state materials focussing on the role of electron-hole correlation. In the framework of an all-electron implementation of many-body perturbation theory into the exciting code, we…
A new model with a new Hamiltonian is offered as the means for studying properties of a system of strongly correlated electrons. Consideration of the simplest possible situation, namely a system on non-interacting electrons in a two-leg…
Electron-hole pair excitations in the insulating cuprates $Sr_2CuO_2Cl_2$ were investigated by angle-resolved electron energy loss spectroscopy. The optically allowed and optically forbidden transitions were observed to be strongly…
For a collisionless plasma in contact with a dielectric surface, where with unit probability electrons and ions are, respectively, absorbed and neutralized, thereby injecting electrons and holes into the conduction and valence band, we…
Surface and volume plasmons excited in a metal cluster by moving electron and corresponding inelastic scattering spectra are studied based on the hydrodynamic approach. Along with the bulk losses traditionally taken into account, the…
In this paper we consider the essential electronic excited states in parallel chains of semiconducting polymers that are currently being explored for photovoltaic and light-emitting diode applications. In particular, we focus upon various…
Dissociative chemisorption is a key process in hydrogen-metal surface chemistry, where nonadiabatic effects due to low-lying electron-hole-pair excitations may affect reaction outcomes. Molecular dynamics with electronic friction…
The unusual Raman spectrum of MgB$_2$ and its formidable temperature dependence are successfully reproduced by means of a parameter-free \emph{ab initio} nonadiabatic theory that accounts for the electron-hole pair scattering mechanisms…
We use the one-dimensional object-oriented particle-in-cell Monte Carlo collision code oopd1 to explore the properties and the origins of both the electric field and electron power absorption within the plasma bulk for a capacitively…
Accurate description of nonadiabatic dynamics of molecules at metal surfaces involving electron transfer has been a longstanding challenge for theory. Here, we tackle this problem by first constructing high-dimensional neural network…
A method is presented for calculating electron-hole pair excitation due to an incident atom or molecule interacting with a metal surface. Energy loss is described using an \textit{ab initio} approach that obtains a position-dependent…
The potential energy surface (PES) of dissociative adsorption of H_2 on Pd(100) is investigated using density functional theory and the full-potential linear augmented plane wave (FP-LAPW) method. Several dissociation pathways are…
We simulate the time-dependent coherent dynamics of a spatially indirect exciton (an electron-hole pair with the two particles confined in different layers) in a GaAs coupled quantum well system. We use a unitary wave-packet propagation…
We derive the steady-state electron distribution function for a semiconductor driven far from equilibrium by the inter-band photoexcitation assumed homogeneous over the nanoscale sample. Our analytical treatment is based on the…
Organic Photovoltaic devices (OPVs) are becoming adequately cost and energy efficient to be considered a good investment and it is, therefore, especially important to have a concrete understanding of their operation. We compute energies of…
Microscopic models of electronic subsystems with orbital degeneracy of energy states and non-diagonal matrix elements of electron interactions (correlated hopping) are considered within the configuration-operator approach. Equations for…
Nonadiabatic effects that arise from the concerted motion of electrons and atoms at comparable energy and time scales are omnipresent in thermal and light-driven chemistry at metal surfaces. Excited (hot) electrons can measurably affect…
Oxygen molecule adsorptions on a Pu (100) surface have been studied in detail, using the generalized gradient approximation to density functional theory. Dissociative adsorption with a layer by layer alternate spin arrangement of the…
We have performed momentum dependent electron energy-loss studies of the electronic excitations in sexithiophene and compared the results to those from parent oligomers. Our experiment probes the dynamic structure factor S(q,omega)and we…
We present a model for Desorption Induce by (Multiple) Electronic Transitions (DIET/DIMET) based on potential energy surfaces calculated with the Delta Self-Consistent Field extension of Density Functional Theory. We calculate potential…