Dresden 2017 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 88: Electronic Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - VI

Donnerstag, 23. März 2017, 10:30–13:45, GER 38

10:30 O 88.1 Implicit solvation functionality in FHI-aims: Kirkwood multipole expansion model — •Markus Sinstein, Karsten Reuter, and Harald Oberhofer
10:45 O 88.2 Using Dipsersion-Corrected Density Functional Theory to Understand the Phase Diagram of Alkanethiolates on Gold — •Joakim Löfgren, Henrik Grönbeck, Kasper Moth-Poulsen, and Paul Erhart
11:00 O 88.3 Finite-temperature properties of the thermoelectric clathrate Ba8AlxSi46−x — •Maria Troppenz, Santiago Rigamonti, and Claudia Draxl
11:15 O 88.4 Electronic structure and solid-state optical properties of indigo from time-dependent optimally tuned range-separated hybrid functional theory — •Bernd Kollmann, Arun Kumar Manna, Daniel Lüftner, Leeor Kronik, and Peter Puschnig
  11:30 O 88.5 The contribution has been withdrawn.
  11:45 O 88.6 The contribution has been withdrawn.
12:00 O 88.7 Ab initio calculations and strain-dependent scaling of excitons in carbon nanotubes — •Christian Wagner, Jörg Schuster, Michael Schreiber, and André Schleife
12:15 O 88.8 Dzyaloshinskii-Moriya-interaction energy, where it is located? Real and reciprocal spaces views. — •Leonid Sandratskii
12:30 O 88.9 Ab-initio study of the Raman spectra of strained graphene — •Albin Hertrich, Caterina Cocchi, Pasquale Pavone, and Claudia Draxl
12:45 O 88.10 DFT meets Landau Theory: The High Pressure Phase Transition of Lead Titanate — •Andreas Tröster
13:00 O 88.11 Ground-State and Excitation Properties of Orthorhombic MAPbI3 — •Claudia Rödl and Silvana Botti
13:15 O 88.12 Structure, nonstoichiometry, and geometrical frustration of α-tetragonal boron — •Jens Kunstmann, Naoki Uemura, Hagen Eckert, and Koun Shirai
13:30 O 88.13 Magnetic response properties of thin films using Kubo’s linear response formalism — •Andreas Held, Sebastian Wimmer, Sergiy Mankovsky, and Hubert Ebert
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