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TT: Fachverband Tiefe Temperaturen

TT 57: Focused Session: Frontiers of Electronic Structure Theory 6 (jointly with HL and O)

Donnerstag, 14. März 2013, 10:30–13:15, H36

	10:30	TT 57.1	Topical Talk: Atomic-scale design of energy materials — •Karsten W. Jacobsen
	11:00	TT 57.2	A new computational screening approach for co-catalysts for water splitting: Disentangling electron and proton transfer. — •Harald Oberhofer, Daniel Berger, Ran Jia, and Karsten Reuter
	11:15	TT 57.3	An extended Pareto approach to computational materials design — •Kurt Lejaeghere, Stefaan Cottenier, and Veronique Van Speybroeck
	11:30	TT 57.4	Automated system for massive sets of first-principles calculations — •Atsushi Togo and Isao Tanaka
	11:45	TT 57.5	Bandgap Engineering via Nanoporosity in ZnO — Ilker Demiroglu, Sergio Tosoni, Francesc Illas, and •Stefan Bromley
	12:00	TT 57.6	The contribution has been withdrawn.
	12:15	TT 57.7	Electron-hole puddles in the absence of charged impurities — •Marco Gibertini, Andrea Tomadin, Francisco Guinea, Mikhail I. Katsnelson, and Marco Polini
	12:30	TT 57.8	Ab-initio transport calculations of functionalized graphene flakes — •Michael Walz, Alexei Bagrets, and Ferdinand Evers
	12:45	TT 57.9	Thermionic emission from metal surfaces: A first principles study — •Johannes Voss, Sharon Chou, Aleksandra Vojvodic, Igor Bargatin, Roger Thomas Howe, and Frank Abild-Pedersen
	13:00	TT 57.10	Comparative computational study of Li, Na, and Mg diffusion in bulk Si: influence of cooperative effects, vibrations, and atom-centered bases — •Sergei Manzhos, Oleksandr Malyi, and Teck L. Tan