Atomistic Model Potential for PbTiO3and PMN by Fitting First Principles Results

Atomistic Model Potential for PbTiO3 and PMN by Fitting First Principles Results

First - principles , atomistic thermodynamics for oxidation catalysis

Present knowledge of the function of materials is largely based on studies (experimental and theoretical) that are performed at low temperatures and ultra-low pressures. However, the majority of everyday applications, like e.g. catalysis, operate at atmospheric pressures and temperatures at or higher than 300 K. Here we employ ab initio, atomistic thermodynamics to construct a phase diagram of ...

Accurate atomistic first-principles calculations of electronic stopping

We show that atomistic first-principles calculations based on real-time propagation within time-dependent density functional theory are capable of accurately describing electronic stopping of light projectile atoms in metal hosts over a wide range of projectile velocities. In particular, we employ a plane-wave pseudopotential scheme to solve time-dependent Kohn-Sham equations for representative...

First principles potential for the cytosine dimer.

We developed a new first principles potential for the cytosine dimer. The ab initio calculations were performed with a DFT-SAPT combination of the symmetry-adapted perturbation method and density functional theory, and fitted to a model site-site functional form. The model potential was used to predict cluster structures up to cytosine hexamers. The global cluster structure optimizations showed...

Atomistic models of hydrogenated amorphous silicon nitride from first principles

We present a theoretical study of hydrogenated amorphous silicon nitride a-SiNx :H , with equal concentrations of Si and N atoms x=1 , for two considerably different densities 2.0 and 3.0 g /cm3 . Densities and hydrogen concentration were chosen according to experimental data. Using first-principles molecular-dynamics within density-functional theory the models were generated by cooling from th...