HL 47: Frontiers of electronic structure theory: Organics and materials
Wednesday, March 18, 2015, 10:30–13:30, MA 004
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10:30 |
HL 47.1 |
Invited Talk:
Transport and excitations in biased nano-junctions: DFT-based simulations — •Mads Brandbyge
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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
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11:15 |
HL 47.3 |
Transition paths and cohesive energies in alpha-sexithiophene polymorphs — •Bernhard Klett, Caterina Cocchi, and Claudia Draxl
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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
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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
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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
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12:15 |
HL 47.7 |
Understanding and designing novel materials for energy — •Silvana Botti
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12:30 |
HL 47.8 |
Accurate density-functional theory calculation of bulk properties of 65 elemental solids — •Sven Lubeck, Andris Gulans, and Claudia Draxl
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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
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13:00 |
HL 47.10 |
A GW algorithm of reduced complexity for organic crystals — •Saber Gueddida, Dietrich Foerster, Peter Koval, and Daniel Sanchez-Portal
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13:15 |
HL 47.11 |
Modeling anisotropic organic molecules at patterned semiconductor surfaces — •Nicola Kleppmann and Sabine H. L. Klapp
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