Berlin 2015 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 38: Frontiers of Electronic Structure Theory: Nuclear Dynamics, Methods (jointly with O, HL)

Dienstag, 17. März 2015, 10:30–13:30, MA 004

10:30 TT 38.1 Hauptvortrag: Electronic structure in the vicinity of strong non-adiabatic couplings — •Eberhard K.U. Gross
11:00 TT 38.2 Towards First-Principles Modeling of Electrolytic Solvent Effects in Photo-Catalytic Water Splitting — •Stefan Ringe, Sebastian Matera, Harald Oberhofer, and Karsten Reuter
11:15 TT 38.3 Phonons in Molecular Crystals: The Role of Collective van der Waals Interactions — •Johannes Hoja and Alexandre Tkatchenko
11:30 TT 38.4 Converged Nuclear Quantum Statistics from Semi-Classical Path Integrals — •Igor Poltavskyi and Alexandre Tkatchenko
11:45 TT 38.5 Can we get reliable quantum dynamics simulations for vibrational spectra in the condensed phase? — •Mariana Rossi, David Manolopoulos, and Michele Ceriotti
12:00 TT 38.6 Ultra-high temperature properties of ZrC: a fully-anharmonic ab-initio approach — •Andrew Duff, Dominique Korbmacher, Albert Glensk, Blazej Grabowski, Joerg Neugebauer, and Mike Finnis
12:15 TT 38.7 Quo vadis electronic friction? Assessing vibrational lifetimes beyond the independent atom approximation — •Simon P. Rittmeyer, J. Iñaki Juaristi, Jörg Meyer, and Karsten Reuter
12:30 TT 38.8 Polynomial-oriented linear least squares fits of potential energy surfaces for quantum dynamics — •Florian Habecker and Thorsten Klüner
12:45 TT 38.9 Representing Complex Potential Energy Surfaces by Artificial Neural Networks — •Christopher Handley and Jörg Behler
13:00 TT 38.10 Kinetic Monte Carlo simulations of thin film growth with anisotropic particles — •Miriam Klopotek, Martin Oettel, and Frank Schreiber
13:15 TT 38.11 Ti and N adatom diffusion on, and N2 desorption from TiN(001) surfaces via ab initio and classical molecular dynamics — •Davide G. Sangiovanni, Daniel Edström, Lars Hultman, Ivan Petrov, Valeriu Chirita, and Joe E. Greene
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DPG-Physik > DPG-Verhandlungen > 2015 > Berlin