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Berlin 2018 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 82: Poster Focus Session: Frontiers of Electronic-Structure Theory - Correlated Electron Materials

Mittwoch, 14. März 2018, 18:15–20:30, Poster A

18:15 O 82.1 Implementation of the Strongly Constrained and Appropriately Normed Semilocal Density Functional (SCAN) with Self Interaction Correction (SIC) — •Lenz Fiedler, Jens Kortus, Torsten Hahn, and Sebastian Schwalbe
18:15 O 82.2 Fermi-Löwdin orbital self-interaction corrected DFT for molecules — •Jakob Kraus, Sebastian Schwalbe, Torsten Hahn, and Jens Kortus
18:15 O 82.3 Force balance equation and exchange-correlation potentials in time-dependent current density functional theory(tdCDFT) — •Mary-Leena Martine Tchenkoue Djouom, Markus Penz, Michael Ruggenthaler, and Angel Rubio
18:15 O 82.4 Reliable magnetic properties for spin-crossover complexes with Fermi-Löwdin orbital self-interaction corrected DFT ? — •Julia Richter, Sebastian Schwalbe, Jens Kortus, and Torsten Hahn
18:15 O 82.5 Towards chemical accuracy of FLO-SIC — •Sebastian Schwalbe, Torsten Hahn, Simon Liebing, Kai Trepte, and Jens Kortus
18:15 O 82.6 Improvements for FLO-SIC: Electron force field (eFF) and Frozen-Core Approximation — •Sebastian Schwalbe, Simon Liebing, Kai Trepte, Torsten Hahn, and Jens Kortus
18:15 O 82.7 Ab-initio structural relaxation of molecular crystals under pressure — •Eric Pierschel, Pasquale Pavone, and Claudia Draxl
18:15 O 82.8 FLO-SIC DFT applied to pseudopotentials — •Simon Liebing, Sebastian Schwalbe, Torsten Hahn, and Jens Kortus
18:15 O 82.9 Self-energy self-consistency within density functional theory + dynamical mean field theory — •Sumanta Bhandary and Karsten Held
18:15 O 82.10 Vacancy charged defects in two-dimensional GaN: An ab-initio study — •Rafael Gonzalez-Hernandez, William Lopez-Perez, Alvaro Gonzalez-Garcia, and Maria Guadalupe Moreno Armenta
  18:15 O 82.11 The contribution has been withdrawn.
18:15 O 82.12 Density Response to a Phonon Perturbation from DFPT Using the All-Electron FLAPW Method — •Christian-Roman Gerhorst, Markus Betzinger, Gustav Bihlmayer, Daniel Aaron Klüppelberg, and Stefan Blügel
18:15 O 82.13 Calculating temperature-dependent resistivities in the KKR formalism: Implementation and application to simple metalsCarsten Eberhard Mahr, •Michael Czerner, and Christian Heiliger
18:15 O 82.14 Developing Density Functional Based Tight-Binding Methods within a Self-Consistent Field Density Functional Theory Framework — •Frederick Stein, Jens Kunstmann, and Gotthard Seifert
  18:15 O 82.15 The contribution has been withdrawn.
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