Ab-Initio Calculations of the Vibrational Properties of Nanostructures

The computational facility made available to us in the year 2012 at the High Performance Computing Center Stuttgart (HLRS), enabled us to calculate confinement and surface effects on the vibrational properties of colloidal semiconductor nanoclusters based on first-principles density functional theory (DFT). In this reporting period, we made four important contributions to the field through the use of high performance computing and the development of new algorithms. The four areas we have covered are (a) confinement effects on the vibrational properties of III-V and II-VI nanoclusters; (b) insights about the surface of colloidal nanoclusters from their vibrational and thermodynamic properties; (c) first-principles calculation of the electron-phonon interaction in semiconductor nanoclusters; and (d) vibron-vibron coupling from ab-initio molecular dynamics simulations.