Atomic-scale structure of the glassy Ge2Sb2Te5 phase change material: A quantitative assessment via first-principles molecular dynamics
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The static and dynamical properties of heavy water have been studied at ambient conditions with extensive Car-Parrinello molecular-dynamics simulations in the canonical ensemble, with temperatures ranging between 325 and 400 K. Density-functional theory, p ...
This thesis is concerned with the theoretical study of the adsorption of molecules and thin films to single-crystal metal surfaces. First-principles electronic calculations are performed in the framework of density functional theory in the local density ap ...
Radiative transfer is often the dominant energy transport channel in inertial confinement fusion experiments. It is a basic process needed in order to understand the behaviour of astrophysical plasmas, like stellar atmospheres and the inner parts of stars. ...
Silicon dioxide (SiO2) films grown on silicon monocrystal (Si) substrates form the gate oxides in current Si-based microelectronics devices. The understanding at the atomic scale of both the silicon oxidation process and the properties of the Si(100)-SiO2 ...
The charge density of urea is studied using very high precision single-crystal synchrotron-radiation diffraction data collected at the Swiss-Norwegian Beam Lines at ESRF. An unprecedented resolution of 1.44 Å-1 in sin[theta][/][lambda] is obtained at 123 K ...
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 transfer of an e ...
Previous theoretical simulation and experimental studies have indicated that particles with a short-ranged attraction exhibit a range of dynamical arrest phenomena. These include very pronounced reentrance in the dynamical arrest curve, a logarithmic singu ...
Neutral and anionic Cu-n clusters (Cu-2, Cu-3, Cu-6 and Cu-7(-)) are studied within density functional theory via the local density approximation (LDA) and the generalized-gradient approximation (GGA) of Perdew and Wang for exchange and correlation. Three ...
First-principles molecular dynamics simulations are carried out to study the structural properties of liquid GeSe2. We use a generalized gradient approximation for the exchange and correlation energy, which we find to improve significantly upon the local d ...