Regensburg 2013 – scientific programme

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TT: Fachverband Tiefe Temperaturen

TT 32: Focused Session: Frontiers of Electronic Structure Theory 3 (jointly with HL and O)

Tuesday, March 12, 2013, 10:30–14:30, H36

	10:30	TT 32.1	Topical Talk: Materials for Alternative Energies: Computational Materials Discovery and Crystal Structure Prediction — •Chris Wolverton
	11:00	TT 32.2	The contribution has been withdrawn.
	11:15	TT 32.3	Pressure-induced structural transformations in nanomaterials: a linear-scaling DFT investigation — •Niccolo Corsini, Peter Haynes, Carla Molteni, and Nicholas Hine
	11:30	TT 32.4	Density functional / molecular dynamics simulations of nucleus-driven crystallization of amorphous Ge2Sb2Te5 — •Jaakko Akola, Janne Kalikka, Julen Larrucea, and Robert O. Jones
	11:45	TT 32.5	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	TT 32.6	A computational perspective for the development of electronic excited-states calculations — •Xavier Andrade
	12:30	TT 32.7	Nuclear quantum effects in first principles molecular dynamics by colored-noise thermostats — •Michele Ceriotti
	13:00	TT 32.8	Semiconductor and Metal-Oxide Nanocrystal Simulations with Linear-Scaling PAW DFT — •Nicholas Hine
	13:30	TT 32.9	Many-body effects on the carrier dynamics of graphene — •Cheol Hwan Park
	14:00	TT 32.10	Theory of nanomagnetic and graphene hybrid systems: adatoms and multiorbital Kondo physics — •Tim Wehling