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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  11:00 TT 32.2 The contribution has been withdrawn.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
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