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Regensburg 2013 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 5: Focussed Session: Frontiers of Electronic Structure Theory I (jointly with HL and TT)

Montag, 11. März 2013, 10:30–13:15, H36

10:30 O 5.1 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
11:00 O 5.2 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
11:15 O 5.3 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
11:30 O 5.4 Designer Single-Band Hubbard Materials — •Sinead Griffin and Nicola Spaldin
11:45 O 5.5 The stability of Bi-Sb-Te layered structures: a first-principles study — •Kirsten Govaerts, Marcel H.F. Sluiter, Bart Partoens, and Dirk Lamoen
12:00 O 5.6 RPA Correlation Potential in the Adiabatic Connection Fluctuation-Dissipation formalism — •Stefano de Gironcoli, Nicola Colonna, and Ngoc Linh Nguyen
12:15 O 5.7 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
12:30 O 5.8 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
12:45 O 5.9 Thermodynamics of the α⇌γ transition in cerium from first principles — •Jordan Bieder and Bernard Amadon
  13:00 O 5.10 The contribution has been withdrawn.
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