Regensburg 2016 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 32: Frontiers of Electronic Structure Theory: Focus on Topology and Transport II

Mittwoch, 9. März 2016, 10:30–13:00, H24

10:30 MM 32.1 Coupled-Cluster approach for both molecules and solids in the numeric atom-center orbital framework — •Tonghao Shen, Arvid Conrad Ihrig, Igor Ying Zhang, and Matthias Scheffler
10:45 MM 32.2 Surface adsorption energetics at the "gold standard": Small molecule binding to TiO2(110) — •Daniel Berger, A. Kubas, D. Manganas, H. Oberhofer, F. Neese, and K. Reuter
11:00 MM 32.3 Water adsortpion on surfaces form many-body perturbation theory — •Theodoros Tsatsoulis and Andreas Grüneis
11:15 MM 32.4 Photo-isomerization in azobenzene-functionalized self-assembled monolayers: The impact of many-body effects — •Caterina Cocchi and Claudia Draxl
11:30 MM 32.5 Laplace-transformed MP2 with localized Resolution of Identity -efficient in-memory MP2 for large systems — •Arvid Conrad Ihrig, Patrick Rinke, Igor Ying Zhang, and Matthias Scheffler
11:45 MM 32.6 GW singles contributions for the random phase approximation correlation energies — •Jiri Klimes, Merzuk Kaltak, Emanuele Maggio, and Georg Kresse
12:00 MM 32.7 Long-range corrected DFT meets GW: Vibrationally resolved photoelectron spectra from first principles — •Thomas Körzdörfer
12:15 MM 32.8 LDA-1/2 as a starting point for G0W0 calculations — •Ronaldo Rodrigues Pela, Ute Werner, Dmitrii Nabok, and Claudia Draxl
12:30 MM 32.9 DFT+U within a numeric atom-centered orbital basis — •Matthias Kick, Harald Oberhofer, and Karsten Reuter
12:45 MM 32.10 High-throughput Screening and Statistical Learning for Design of Transparent Conducting Oxides — •Christopher Sutton, Luca M. Ghiringhelli, and Matthias Scheffler
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