Regensburg 2019 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 57: Frontiers of Electronic-Structure Theory: Focus on the Interface Challenge VI (joint session O/CPP/DS/TT)

Mittwoch, 3. April 2019, 15:00–17:45, H9

15:00 O 57.1 First-principles quantum transport simulations including strong correlation effectsAndrea Droghetti, •Wilhelm Appelt, Liviu Chioncel, Milos Radonjić, Enrique Muñoz, Stefan Kirchner, David Jacob, Dieter Vollhardt, Angel Rubio, and Ivan Rungger
15:15 O 57.2 Density functional theory for transport through correlated systems — •Stefan Kurth
  15:30 O 57.3 The contribution has been withdrawn.
15:45 O 57.4 Many-body spectral functions from steady state density functional theory — •David Jacob and Stefan Kurth
16:00 O 57.5 Magnetic phase transitions induced by pressure and magnetic field: the case of antiferromagnetic USb2 — •Leonid Sandratskii
16:15 O 57.6 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
16:30 O 57.7 Dispersion corrected density functional theory studies on PVDF/hydrated aluminium nitrate composite system — •Ranjini Sarkar and Tarun Kundu
16:45 O 57.8 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
17:00 O 57.9 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
17:15 O 57.10 Origin of carbon 1s binding energy shifts in amorphous carbon materials — •Michael Walter, Filippo Mangolini, Robert W. Carpick, and Michael Moseler
17:30 O 57.11 Mechanically tuned conductivity of graphene grain boundaries from first-principles calculationsDelwin Perera, •Jochen Rohrer, and Karsten Albe
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