O 15: Focussed Session: Frontiers of Electronic Structure Theory - Non-equilibrium Phenomena at the Nano-scale II
Monday, March 31, 2014, 16:00–18:45, TRE Ma
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16:00 |
O 15.1 |
Topical Talk:
Simulating heat transport: from large scale molecular dynamics to first-principles calculations — •Davide Donadio
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16:30 |
O 15.2 |
First principles study of thermal conductivity cross-over in nano-structured Zinc-Chalcogenides — •Ankita Katre, Atsushi Togo, Ralf Drautz, and Georg K. H. Madsen
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16:45 |
O 15.3 |
Density-functional perturbation theory for lattice dynamics with numeric atom-centered orbitals — •Honghui Shang, Christian Carbogno, Patrick Rinke, and Matthias Scheffler
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17:00 |
O 15.4 |
Breakdown of Fourier law in layered materials — •Andrea Cepellotti, Giorgia Fugallo, Francesco Mauri, and Nicola Marzari
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17:15 |
O 15.5 |
High Temperature Thermal Conductivity from First Principles — •Christian Carbogno, Rampi Ramprasad, and Matthias Scheffler
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17:30 |
O 15.6 |
Accurate Modelling of the Polymorphism and Elastic Response of Molecular Materials from First Principles — •Anthony Reilly and Alexandre Tkatchenko
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17:45 |
O 15.7 |
Surface chemistry on nanostructured oxides: do we have to go beyond hybrid DFT? — •Daniel Berger, Harald Oberhofer, and Karsten Reuter
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18:00 |
O 15.8 |
Atoms-in-solids perspective on polarizabilities and van der Waals coefficients in semiconductors — •Guo-Xu Zhang, Anthony M. Reilly, Alexandre Tkatchenko, and Matthias Scheffler
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18:15 |
O 15.9 |
Adsorption at semiconductor surfaces - an energy analysis method — •Ralf Tonner and Marc Raupach
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18:30 |
O 15.10 |
Non-local density functionals meet many-body dispersion: A hybrid approach for van der Waals interactions — •Jan Hermann, Matthias Scheffler, and Alexandre Tkatchenko
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