Dresden 2014 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 15: Focussed Session: Frontiers of Electronic Structure Theory - Non-equilibrium Phenomena at the Nano-scale II

Montag, 31. März 2014, 16:00–18:45, TRE Ma

16:00 O 15.1 Topical Talk: Simulating heat transport: from large scale molecular dynamics to first-principles calculations — •Davide Donadio
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
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
17:00 O 15.4 Breakdown of Fourier law in layered materials — •Andrea Cepellotti, Giorgia Fugallo, Francesco Mauri, and Nicola Marzari
17:15 O 15.5 High Temperature Thermal Conductivity from First Principles — •Christian Carbogno, Rampi Ramprasad, and Matthias Scheffler
17:30 O 15.6 Accurate Modelling of the Polymorphism and Elastic Response of Molecular Materials from First Principles — •Anthony Reilly and Alexandre Tkatchenko
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
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
18:15 O 15.9 Adsorption at semiconductor surfaces - an energy analysis method — •Ralf Tonner and Marc Raupach
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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