Titlebook: High Performance Computing in Science and Engineering ′15; Transactions of the Wolfgang E. Nagel,Dietmar H. Kr?ner,Michael M. Res Conferen

COMMA

conference

Ab-Initio Calculations of the Vibrational Properties and Dynamical Processes in Semiconductor Nanostd the shells of InAs-InP and CdSe-CdS core-shell nanoclusters, which contributes a large blue-shift of the vibrational frequencies. These results lead to a different interpretation of the frequency shifts of recent Raman experiments.

NAG

Large-Scale Modeling of Defects in Advanced Oxides: Oxygen Vacancies in BaZrO3 Crystalsory (HF-DFT). It is shown that phonons contribute significantly to the formation energy of the charged oxygen vacancy at high temperatures (. 1?eV at 1000?K), due to the large lattice distortion brought by this defect and thus their neglect would lead to a considerable error.