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Regensburg 2013 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 64: Focus Session: Frontiers of electronic structure theory V (O, joinly with HL, TT)

Wednesday, March 13, 2013, 16:00–19:30, H36

16:00 HL 64.1 Topical Talk: Screening high throughput density functional theory calculations using simplified models. — •Georg K. H. Madsen, Ingo Opahle, Alessandro Parma, Eunan J. McEniry, and Ralf Drautz
16:30 HL 64.2 Tight-binding scale-bridging calculations for steel research — •Nicholas Hatcher, Georg K H Madsen, and Ralf Drautz
16:45 HL 64.3 Local atomic energies from optimal atomic orbitals — •Björn Lange, Christoph Freysoldt, and Jörg Neugebauer
17:00 HL 64.4 Environmental linear-scaling tight-binding for multicomponent metallic alloys — •Eunan J. McEniry, Georg K. H. Madsen, and Ralf Drautz
17:15 HL 64.5 Spontaneous Electric Polarisation from a Classical Perspective. — •Paul Tangney
17:30 HL 64.6 Potential energy surface of BaTiO3 explored with density-functional theory and classical force fields — •Joseph Fallon, David McComb, Arash Mostofi, and Paul Tangney
17:45 HL 64.7 Efficient Oscillator-Based Approach for Polarizability and van der Waals Interactions — •Vivekanand Gobre, Robert A. Distasio Jr., Roberto Car, Matthias Scheffler, and Alexandre Tkatchenko
18:00 HL 64.8 Van der Waals interactions in Density Functional Theory and Linear-scaling Density Functional Theory — •Lampros Andrinopoulos, Nicholas D. M. Hine, and Arash A. Mostofi
18:15 HL 64.9 Microscopic van der Waals Interactions with Localized and Metallic States — •Victor Gonzalo Ruiz, Matthias Scheffler, and Alexandre Tkatchenko
18:30 HL 64.10 Self-Consistent Density Functional Including Long-Range van der Waals Interactions — •Nicola Ferri, Robert A. Distasio JR., Roberto Car, Matthias Scheffler, and Alexandre Tkatchenko
18:45 HL 64.11 Many-Body van der Waals Interactions from Isotropically Damped Coupled Quantum Harmonic Oscillators — •Alberto Ambrosetti, Robert A. DiStasio Jr., and Alexandre Tkatchenko
19:00 HL 64.12 Interplay between H bond symmetrization and spin transition in є-FeOOH: insights from first principles — •Carmen Quiroga and Rossitza Pentcheva
19:15 HL 64.13 From spheres to iso: Implementing implicit solvation in FHI-aims — •Ran Jia, Chunsheng Liu, Daniel Berger, Harald Oberhofer, and Karsten Reuter
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