Regensburg 2013 – wissenschaftliches Programm

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10:30	O 28.1	Topical Talk: Materials for Alternative Energies: Computational Materials Discovery and Crystal Structure Prediction — •Chris Wolverton

11:00	O 28.2	The contribution has been withdrawn.

11:15	O 28.3	Pressure-induced structural transformations in nanomaterials: a linear-scaling DFT investigation — •Niccolo Corsini, Peter Haynes, Carla Molteni, and Nicholas Hine

11:30	O 28.4	Density functional / molecular dynamics simulations of nucleus-driven crystallization of amorphous Ge2Sb2Te5 — •Jaakko Akola, Janne Kalikka, Julen Larrucea, and Robert O. Jones

11:45	O 28.5	Large-Scale Moiré Patterns of hexagonal Boron Nitride on Cu(111): DFT Studies of Structural and Electronic Properties — •Ralph Koitz, Ari P Seitsonen, Marcella Iannuzzi, and Jürg Hutter

12:00	O 28.6	A computational perspective for the development of electronic excited-states calculations — •Xavier Andrade

12:30	O 28.7	Nuclear quantum effects in first principles molecular dynamics by colored-noise thermostats — •Michele Ceriotti

13:00	O 28.8	Semiconductor and Metal-Oxide Nanocrystal Simulations with Linear-Scaling PAW DFT — •Nicholas Hine

13:30	O 28.9	Many-body effects on the carrier dynamics of graphene — •Cheol Hwan Park

14:00	O 28.10	Theory of nanomagnetic and graphene hybrid systems: adatoms and multiorbital Kondo physics — •Tim Wehling