O 88: Electronic Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - VI
Thursday, March 23, 2017, 10:30–13:45, GER 38
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10:30 |
O 88.1 |
Implicit solvation functionality in FHI-aims: Kirkwood multipole expansion model — •Markus Sinstein, Karsten Reuter, and Harald Oberhofer
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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
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11:00 |
O 88.3 |
Finite-temperature properties of the thermoelectric clathrate Ba8AlxSi46−x — •Maria Troppenz, Santiago Rigamonti, and Claudia Draxl
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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
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11:30 |
O 88.5 |
The contribution has been withdrawn.
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11:45 |
O 88.6 |
The contribution has been withdrawn.
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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
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12:15 |
O 88.8 |
Dzyaloshinskii-Moriya-interaction energy, where it is located? Real and reciprocal spaces views. — •Leonid Sandratskii
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12:30 |
O 88.9 |
Ab-initio study of the Raman spectra of strained graphene — •Albin Hertrich, Caterina Cocchi, Pasquale Pavone, and Claudia Draxl
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12:45 |
O 88.10 |
DFT meets Landau Theory: The High Pressure Phase Transition of Lead Titanate — •Andreas Tröster
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13:00 |
O 88.11 |
Ground-State and Excitation Properties of Orthorhombic MAPbI3 — •Claudia Rödl and Silvana Botti
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13:15 |
O 88.12 |
Structure, nonstoichiometry, and geometrical frustration of α-tetragonal boron — •Jens Kunstmann, Naoki Uemura, Hagen Eckert, and Koun Shirai
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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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