Related papers: Ab initio Molecular Dynamics Study of D_2 Desorpti…
The decay of an excited atom in the presence of a medium that both scatters and absorbs radiation is studied with the help of a quantum-electrodynamical model. The medium is represented by a half space filled with a randomly distributed set…
The interaction of mass-selected atomic clusters and nanoparticles with surfaces attracts strong interest in view of fundamental research and technological applications. Understanding dynamics of the deposition process is important for…
We derive the quantum master equation predicting how the translational and rotational dynamics of a nanoparticle is affected by the emission of surface adsorbates. This is motivated by recent experiments which prepared the motion of…
Liquid atomic metallic hydrogen is the simplest, lightest, and most abundant of all liquid metals. The role of nucleon motions or ion dynamics has been somewhat ignored in relation to the dissociative insulator-metal transition. Almost all…
The dissociation of hydrogen molecules on the \gamma-U(100) surface is systematically studied with the density functional theory method. Through potential energy surface calculations, we find that hydrogen molecules can dissociate without…
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…
A theoretical investigation of electron-D2 resonant collisions - via the low lying and the Rydberg states of D2- - is presented for vibrational excitation, dissociative electron attachment and dissociative excitation processes by using the…
The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with the method of Wooten, Winer, and Weaire. The…
We investigate freely cooling systems of rough spheres in two and three dimensions. Simulations using an event driven algorithm are compared with results of an approximate kinetic theory, based on the assumption of a generalized homogeneous…
The dynamics for molecule formation, relaxation, diffusion, and desorption on amorphous solid water is studied in a quantitative fashion. We aim at characterizing, at a quantitative level, the formation probability, stabilization, energy…
The reactions of nucleon and polarized deuteron scattered off a heavy target at large impact parameter with intermediate energies have been investigated by using the improved quantum molecular dynamics model. It is found that, due to the…
Studying the crystallization process of silicon is a challenging task since empirical potentials are not able to reproduce well the properties of both semiconducting solid and metallic liquid. On the other hand, nucleation is a rare event…
We theoretically study the low-energy scattering of ultracold atoms by a dielectric nanosphere of silica glass levitated in a vacuum. The atom and dielectric surface interact via dispersion force of which strength sensitively depends on the…
Molecular dynamics simulations are used to study the mechanism and kinetics of hydrated electron diffusion. The electron center of mass is found to exhibit Brownian-type behavior with a diffusion coefficient considerably greater than that…
The change in the decay rate of an excited atom that is brought about by extinction and thermal-radiation effects in a nearby dielectric medium is determined from a quantummechanical model. The medium is a collection of randomly distributed…
Due to the development of efficient algorithms and the improvement of computer power it is now possible to map out potential energy surfaces (PES) of reactions at surfaces in great detail. This achievement has been accompanied by an…
We investigated the vibrational energies in the 2p^2A^"_2 and 3d^2E^" states of the triatomic deuterium molecule D_3. The experiments were performed using a fast neutral beam photoionization spectrometer recently developed at Freiburg. A…
Density-functional-theory calculations for the adsorption of molecular nitrogen on ruthenium surface are reported. It is found that nitrogen molecule is adsorbed while standing perpendicular to the triangular surface of ruthenium. The…
The collective dynamics in liquid water is an active research topic experimentally, theoretically and via simulations. Here, ab initio molecular dynamics simulations are reported in heavy and ordinary water at temperature 323.15 K, or…
In this paper we present kinetic properties such as migration and decomposition barriers of hydrogen defects in silicon calculated by Density Functional Theory (DFT) based methods. We study the following defects: H atoms (H) and ions (H+,…