DS 31: Frontiers of Electronic Structure Theory: Focus on Topology and Transport II
(Joint session of DS and O, organized by O)
Mittwoch, 9. März 2016, 10:30–13:00, H24
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10:30 |
DS 31.1 |
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
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10:45 |
DS 31.2 |
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
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11:00 |
DS 31.3 |
Water adsortpion on surfaces form many-body perturbation theory — •Theodoros Tsatsoulis and Andreas Grüneis
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11:15 |
DS 31.4 |
Photo-isomerization in azobenzene-functionalized self-assembled monolayers: The impact of many-body effects — •Caterina Cocchi and Claudia Draxl
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11:30 |
DS 31.5 |
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
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11:45 |
DS 31.6 |
GW singles contributions for the random phase approximation correlation energies — •Jiri Klimes, Merzuk Kaltak, Emanuele Maggio, and Georg Kresse
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12:00 |
DS 31.7 |
Long-range corrected DFT meets GW: Vibrationally resolved photoelectron spectra from first principles — •Thomas Körzdörfer
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12:15 |
DS 31.8 |
LDA-1/2 as a starting point for G0W0 calculations — •Ronaldo Rodrigues Pela, Ute Werner, Dmitrii Nabok, and Claudia Draxl
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12:30 |
DS 31.9 |
DFT+U within a numeric atom-centered orbital basis — •Matthias Kick, Harald Oberhofer, and Karsten Reuter
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12:45 |
DS 31.10 |
High-throughput Screening and Statistical Learning for Design of Transparent Conducting Oxides — •Christopher Sutton, Luca M. Ghiringhelli, and Matthias Scheffler
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