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Regensburg 2013 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 41: Focussed Session: Frontiers of Electronic Structure Theory IV (jointly with HL and TT)

Mittwoch, 13. März 2013, 10:30–13:30, H36

10:30 O 41.1 Topical Talk: Challenges in data-intensive computational materials design: methodology and infrastructure. — •Boris Kozinsky
11:00 O 41.2 DFT+U(ω): A simplified approach for dynamical Hubbard corrections to DFT: — •David D. O'Regan and Nicola Marzari
11:15 O 41.3 Effective onsite interactions for materials with strong non-local Coulomb interactions — •Malte Schüler, Alexander Lichtenstein, Mikhail I. Katsnelson, and Tim Wehling
11:30 O 41.4 First-principles calculation of Hubbard U parameters for half-metallic ferromagnets — •Ersoy Sasioglu, Christoph Friedrich, and Stefan Blügel
11:45 O 41.5 Magnetic Spectroscopies with DFT + Hubbard (U,V) — •Emine Kucukbenli, Davide Ceresoli, and Nicola Marzari
12:00 O 41.6 The magnetization of periodic solids from time-dependent current-density-functional theory. — •Arjan Berger, Nathaniel Raimbault, Paul de Boeij, and Pina Romaniello
12:15 O 41.7 Structure, charge order, phonons and IR spectra of magnetite — •Charles Patterson
12:30 O 41.8 Crystalline and Magnetic Anisotropy of the 3d Transistion-Metal Oxides — •Andreas Schrön, Claudia Rödl, and Friedhelm Bechstedt
12:45 O 41.9 Electronic Structure and Magnetic interactions in 5d Ir oxide compounds — •Vamshi Mohan Katukuri, Viktor Yushankhai, Radu Coldea, Liviu Hozoi, and Jeroen van den Brink
13:00 O 41.10 Bulk electronic structure of the diluted magnetic semiconductor GaMnAs through hard x-ray angle resolved photoemission — •Jan Minar, Igor diMarco, J. Braun, H. Ebert, A.X. Gray, and Ch. Fadley
13:15 O 41.11 Magnetic state of pyrochlore Cd2Os2O7 emerging from strong competition of ligand distortions and longer-range crystal anisotropy — •Nikolay Bogdanov, Remi Maurice, Ioannis Rousochatzakis, Jeroen van den Brink, and Liviu Hozoi
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