Regensburg 2010 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 55: Density functional theory and beyond for real materials II

Mittwoch, 24. März 2010, 15:00–17:15, H34

15:00 O 55.1 Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential — •Fabien Tran and Peter Blaha
15:15 O 55.2 Spectral properties of actinide materials: Charge density self-consistent LDA+Hubbard I method in FP-LAPW basis — •Jindrich Kolorenc, Alexander B. Shick, Ladislav Havela, and Alexander I. Lichtenstein
15:30 O 55.3 Self-doping Effects at a 45 Grain Boundary in YBa2Cu3O7 — •U. Schwingenschlögl and C. Schuster
15:45 O 55.4 All-electron GW calculations for perovskite 3d transition-metal oxides LaTMO3 — •Andreas Gierlich, Christoph Friedrich, and Stefan Blügel
16:00 O 55.5 Bridging rare-earth physics and chemistry: a hybrid functional study for Ce — •Marco Casadei, Xinguo Ren, Angel Rubio, and Matthias Scheffler
16:15 O 55.6 Nonadiabatic electron dynamics in time-dependent reduced-density-matrix functional theory — •Ryan Requist and Oleg Pankratov
16:30 O 55.7 Is there a physical meaning of the natural orbitals? Analysis of exactly solvable models — •Nicole Helbig, Ilya V. Tokatly, Johanna I. Fuks, and Angel Rubio
16:45 O 55.8 On the way to exact-exchange quality from a semi-local functional — •Andreas Karolewski and Stephan Kümmel
17:00 O 55.9 Exchange an Correlation effects in the electronic properties of transition metal oxides: the example of NiO — •Matteo Guzzo, Matteo Gatti, and Lucia Reining
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