Related papers: A quantum reactive scattering perspective on elect…
The incorporation of realistic trajectories of two-particle scattering into existing BUU or QMD codes meets considerable difficulties. We propose a method of replacing the scattering event by a tractable non-local scenario reproducing the…
We examine, using mixed classical-quantum electron-ion dynamics, electron transfer in a donor-acceptor-like molecular junction system based on polyacetylene. We identify two qualitatively-different transfer regimes: hopping and tunnelling.…
We show that both confined atoms and electron-atom scattering can be described by a unified basis set method. The central idea behind this method is to place the atom inside a hard potential sphere, enforced by a standard Slater type basis…
The interaction of swift, free-space electrons with confined optical near fields has recently sparked much interest. It enables a new type of photon-induced near-field electron microscopy, mapping local optical near fields around…
In this paper we present a mathematical analysis of the photoelectric effect for one-electron atoms in the framework of non-relativistic QED. We treat photo-ionization as a scattering process where in the remote past an atom in its ground…
Computationally inexpensive approximations describing electron-phonon scattering in molecular-scale conductors are derived from the non-equilibrium Green's function method. The accuracy is demonstrated with a first principles calculation on…
Ultrafast time-resolved x-ray scattering is an emerging approach to image the dynamical evolution of the electronic charge distribution during complex chemical and biological processes in real-space and real-time. Recently, the differences…
We present a theoretical approach to investigate the scattering of polarized electrons from light nuclei using the multipole expansion for the scattering cross section within the framework of the unified electroweak theory. Scattering…
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…
We present an effective two-channel model for reactive collisions of cold atoms. It augments elastic molecular channels with an irreversible, inelastic loss channel. Scattering is studied with the distorted-wave Born approximation and…
As applied to the numerical simulation of electron transport and scattering processes in semiconductors an efficient model describing the scattering of electrons by the ionized impurities is proposed. On the example of GaAs at 77 and 300 K…
The variation with energy of the total cross section for elastic electron scattering from atoms of several elements is caused primarily by shape resonances corresponding to the formation of temporary negative ions. It is shown that such…
We present a theoretical study of Compton scattering of X- and $\gamma$-rays by a $K$-shell electron. Special attention is paid to the double-differential cross section and polarization of the scattered photons for linearly polarized…
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 develop a scattering theory to investigate the multi-photon transmission in a one-dimensional waveguide in the presence of quantum emitters. It is based on a path integral formalism, uses displacement transformations, and does not…
We present two approaches for describing chemical reactions taking place in fluid phase. The first method mirrors the usual derivation of the hydrodynamic equations of motion by relating conserved---or to account for chemical reactions,…
A first principles quantum formalism to describe the non-adiabatic dynamics of electrons and nuclei based on a second quantization representation (SQR) of the electronic motion combined with the usual representation of the nuclear…
Electric, thermal and thermoelectric transport in correlated electron systems probe different aspects of the many-body dynamics, and thus provide complementary information. These are well studied in the low- and high-temperature limits,…
We propose a spin-selective coherent electron transfer in a silicon-quantum-dot array. Oscillating magnetic fields and temporally controlled gate voltages are utilised to separate the electron wave function into different quantum dots…
We quantize the electromagnetic field in the presence of a nonmoving dielectric sphere in vacuum. The sphere is assumed to be lossless, dispersionless, isotropic, and homogeneous. The quantization is performed using normalized eigenmodes as…