Berlin 2015 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 47: Frontiers of electronic structure theory: Organics and materials

Wednesday, March 18, 2015, 10:30–13:30, MA 004

	10:30	HL 47.1	Invited Talk: Transport and excitations in biased nano-junctions: DFT-based simulations — •Mads Brandbyge
	11:00	HL 47.2	Role of atomic multiplets in intermediate valence SmB6 and PuB6 systems — •Alexander B. Shick, Alexander I. Lichtenstein, and Mikhail I. Katsnelson
	11:15	HL 47.3	Transition paths and cohesive energies in alpha-sexithiophene polymorphs — •Bernhard Klett, Caterina Cocchi, and Claudia Draxl
	11:30	HL 47.4	Importance of the reorganization energy barrier in computational design of porphyrin-based solar cells with cobalt-based redox mediators — •Kristian Baruël Ørnsø, Elvar Örn Jónsson, Juan Maria Garcia-Lastra, Karsten Wedel Jacobsen, and Kristian Sommer Thygesen
	11:45	HL 47.5	Ab initio Simulation of Optical Limiting: The Case of Metal-Free Phthalocyanine — •Caterina Cocchi, Deborah Prezzi, Alice Ruini, Elisa Molinari, and Carlo Andrea Rozzi
	12:00	HL 47.6	High-throughput Screening of Perovskite Oxides and Related Compounds for Light Harvesting Applications — •Ivano E. Castelli, Nicola Marzari, Kristian S. Thygesen, and Karsten W. Jacobsen
	12:15	HL 47.7	Understanding and designing novel materials for energy — •Silvana Botti
	12:30	HL 47.8	Accurate density-functional theory calculation of bulk properties of 65 elemental solids — •Sven Lubeck, Andris Gulans, and Claudia Draxl
	12:45	HL 47.9	Electronic phase transitions of bismuth under strain from relativistic self-consistent GW calculations — Irene Aguilera, •Christoph Friedrich, and Stefan Blügel
	13:00	HL 47.10	A GW algorithm of reduced complexity for organic crystals — •Saber Gueddida, Dietrich Foerster, Peter Koval, and Daniel Sanchez-Portal
	13:15	HL 47.11	Modeling anisotropic organic molecules at patterned semiconductor surfaces — •Nicola Kleppmann and Sabine H. L. Klapp