Berlin 2015 –
scientific programme
HL 33: Frontiers of Electronic Structure Theory: Nuclear Dynamics, Methods
Tuesday, March 17, 2015, 10:30–13:30, MA 004
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10:30 |
HL 33.1 |
Invited Talk:
Electronic structure in the vicinity of strong non-adiabatic couplings — •Eberhard K.U. Gross
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11:00 |
HL 33.2 |
Towards First-Principles Modeling of Electrolytic Solvent Effects in Photo-Catalytic Water Splitting — •Stefan Ringe, Sebastian Matera, Harald Oberhofer, and Karsten Reuter
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11:15 |
HL 33.3 |
Phonons in Molecular Crystals: The Role of Collective van der Waals Interactions — •Johannes Hoja and Alexandre Tkatchenko
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11:30 |
HL 33.4 |
Converged Nuclear Quantum Statistics from Semi-Classical Path Integrals — •Igor Poltavskyi and Alexandre Tkatchenko
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11:45 |
HL 33.5 |
Can we get reliable quantum dynamics simulations for vibrational spectra in the condensed phase? — •Mariana Rossi, David Manolopoulos, and Michele Ceriotti
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12:00 |
HL 33.6 |
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
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12:15 |
HL 33.7 |
Quo vadis electronic friction? Assessing vibrational lifetimes beyond the independent atom approximation — •Simon P. Rittmeyer, J. Iñaki Juaristi, Jörg Meyer, and Karsten Reuter
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12:30 |
HL 33.8 |
Polynomial-oriented linear least squares fits of potential energy surfaces for quantum dynamics — •Florian Habecker and Thorsten Klüner
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12:45 |
HL 33.9 |
Representing Complex Potential Energy Surfaces by Artificial Neural Networks — •Christopher Handley and Jörg Behler
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13:00 |
HL 33.10 |
Kinetic Monte Carlo simulations of thin film growth with anisotropic particles — •Miriam Klopotek, Martin Oettel, and Frank Schreiber
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13:15 |
HL 33.11 |
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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