Berlin 2015 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 61: Frontiers of Electronic Structure Theory: Organics and Materials (jointly with O, HL)

Mittwoch, 18. März 2015, 10:30–13:30, MA 004

10:30 TT 61.1 Hauptvortrag: Transport and excitations in biased nano-junctions: DFT-based simulations — •Mads Brandbyge
11:00 TT 61.2 Role of atomic multiplets in intermediate valence SmB6 and PuB6 systems — •Alexander B. Shick, Alexander I. Lichtenstein, and Mikhail I. Katsnelson
11:15 TT 61.3 Transition paths and cohesive energies in alpha-sexithiophene polymorphs — •Bernhard Klett, Caterina Cocchi, and Claudia Draxl
11:30 TT 61.4 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 TT 61.5 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 TT 61.6 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 TT 61.7 Understanding and designing novel materials for energy — •Silvana Botti
12:30 TT 61.8 Accurate density-functional theory calculation of bulk properties of 65 elemental solids — •Sven Lubeck, Andris Gulans, and Claudia Draxl
12:45 TT 61.9 Electronic phase transitions of bismuth under strain from relativistic self-consistent GW calculationsIrene Aguilera, •Christoph Friedrich, and Stefan Blügel
13:00 TT 61.10 A GW algorithm of reduced complexity for organic crystals — •Saber Gueddida, Dietrich Foerster, Peter Koval, and Daniel Sanchez-Portal
13:15 TT 61.11 Modeling anisotropic organic molecules at patterned semiconductor surfaces — •Nicola Kleppmann and Sabine H. L. Klapp
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DPG-Physik > DPG-Verhandlungen > 2015 > Berlin