TT 45: Frontiers of Electronic-Structure Theory: Focus on the Interface Challenge VI (joint session O/CPP/DS/TT)
Wednesday, April 3, 2019, 15:00–17:45, H9
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15:00 |
TT 45.1 |
First-principles quantum transport simulations including strong correlation effects — Andrea Droghetti, •Wilhelm Appelt, Liviu Chioncel, Milos Radonjić, Enrique Muñoz, Stefan Kirchner, David Jacob, Dieter Vollhardt, Angel Rubio, and Ivan Rungger
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15:15 |
TT 45.2 |
Density functional theory for transport through correlated systems — •Stefan Kurth
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15:30 |
TT 45.3 |
The contribution has been withdrawn.
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15:45 |
TT 45.4 |
Many-body spectral functions from steady state density functional theory — •David Jacob and Stefan Kurth
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16:00 |
TT 45.5 |
Magnetic phase transitions induced by pressure and magnetic field: the case of antiferromagnetic USb2 — •Leonid Sandratskii
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16:15 |
TT 45.6 |
Charge localization at a weakly coupled molecule-metal system studied by linear expansion Δ-self-consistent field density-functional theory (ΔSCF-DFT) — •Hadi H. Arefi, Daniel Corken, Reinhard Maurer, F. Stefan Tautz, and Christian Wagner
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16:30 |
TT 45.7 |
Dispersion corrected density functional theory studies on PVDF/hydrated aluminium nitrate composite system — •Ranjini Sarkar and Tarun Kundu
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16:45 |
TT 45.8 |
Band-structure effects in vertical layered material heterostructures — •Nicholas D. M. Hine, Gabriel C. Constantinescu, Nelson Yeung, Siow-Mean Loh, José María Escartín, Cuauhtemoc Salazar Gonzalez, and Neil R. Wilson
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17:00 |
TT 45.9 |
Global Trends in Calcium-Silicate-Hydrate Phases Identified by Infrared Spectroscopy and Density Functional Theory — •Mohammadreza Izadifar, Franz Königer, Andreas Gerdes, Christof Wöll, and Peter Thissen
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17:15 |
TT 45.10 |
Origin of carbon 1s binding energy shifts in amorphous carbon materials — •Michael Walter, Filippo Mangolini, Robert W. Carpick, and Michael Moseler
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17:30 |
TT 45.11 |
Mechanically tuned conductivity of graphene grain boundaries from first-principles calculations — Delwin Perera, •Jochen Rohrer, and Karsten Albe
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