TT 10: Focused Session: Frontiers of Electronic Structure Theory 1 (jointly with HL and O)
Montag, 11. März 2013, 10:30–13:15, H36
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10:30 |
TT 10.1 |
Topical Talk:
Fully ab initio determination of free energies: Basis for high-throughput approaches in materials design — •Joerg Neugebauer, Fritz Kormann, Martin Friak, Blazej Grabowski, and Timann Hickel
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11:00 |
TT 10.2 |
Fast screening of perovskites’ phase stability using AIDA, a materials’ informatics platform for materials design and discovery — •Giovanni Pizzi, Andrea Cepellotti, Boris Kozinsky, Marco Fornari, and Nicola Marzari
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11:15 |
TT 10.3 |
Fast ab-initio screening of magnetic properties applied to the design of new hard magnetic materials — •Nedko Drebov, Christian Elsässer, Lothar Kunz, Alberto Martinez, Takashi Shigematsu, and Thomas Eckl
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11:30 |
TT 10.4 |
Designer Single-Band Hubbard Materials — •Sinead Griffin and Nicola Spaldin
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11:45 |
TT 10.5 |
The stability of Bi-Sb-Te layered structures: a first-principles study — •Kirsten Govaerts, Marcel H.F. Sluiter, Bart Partoens, and Dirk Lamoen
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12:00 |
TT 10.6 |
RPA Correlation Potential in the Adiabatic Connection Fluctuation-Dissipation formalism — •Stefano de Gironcoli, Nicola Colonna, and Ngoc Linh Nguyen
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12:15 |
TT 10.7 |
The bond-breaking and bond-making puzzle: many-body perturbation versus density-functional theory — •F. Caruso, D. Rohr, M. Hellgren, X. Ren, P. Rinke, A. Rubio, and M. Scheffler
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12:30 |
TT 10.8 |
Density-Functional Theory Applied to Rare Earth Metals: Approaches Based on the Random-Phase Approximation — •Marco Casadei, Xinguo Ren, Patrick Rinke, Angel Rubio, and Matthias Scheffler
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12:45 |
TT 10.9 |
Thermodynamics of the α⇌γ transition in cerium from first principles — •Jordan Bieder and Bernard Amadon
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13:00 |
TT 10.10 |
The contribution has been withdrawn.
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