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Welcome Arrival
Contact: |
International Workshop on
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| Wednesday, July 18, 2012 | |||
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| 14:30 | Arrival, Registration | ||
| 15:50 | Coffee Break | ||
| 16:20 | Opening Remarks | ||
| Bio | |||
| 16:30-17:15 | Daniel Sebastiani | First-principles NMR Spectroscopy: Basic Theory and Biomolecular Applications | |
| 17:15-17:45 | Franziska Schubert | Predicting secondary structure of large peptides from first principles in conjunction with IR spectroscopy: Ac-LysH+-Ala19 | |
| 17:45-18:45 | Tour of the Castle | ||
| 18:45 | Dinner | ||
| 20:15-20:45 | Katja Hansen | Machine learning as a tool to study 2-body potentials | |
| 20:45-21:30 | Volker Blum | Predictive theory and modeling for real materials and molecules: Towards high throughput for the "materials genome" | |
| Thursday, July 19, 2012 | |||
| 08:00 | Breakfast | ||
| Advanced functionals and methods I | |||
| 09:00-09:45 | Martin Kaupp | Spin-density distributions and other dilemmas in DFT, and how do we cope with them? | |
| Catalysis | |||
| 09:45-10:30 | Karsten Reuter | Towards a First-Principles Chemical Engineering | |
| 10:30 | Coffee Break | ||
| 11:00-11:30 | Sergey Levchenko | Point defects in Fe-MgO co-doped with Li: new insights from ab initio atomistic thermodynamics | |
| 11:30-12:00 | Norina Richter | Electronic structure and formation energies of F centers at pristine and doped MgO surfaces | |
| 12:00-12:30 | Luca Ghiringhelli | (Meta)stability and dynamics of metal clusters in realistic atmosphere from first principles | |
| 12:30 | Lunch | ||
| Advanced functionals and methods II | |||
| 14:15-15:00 | Mark Casida | Explicit inclusion of 2-electron excitations in TD-DFT | |
| 15:00-15:30 | Xinguo Ren | Renormalized second-order perturbation theory for total and self energy: concepts and benchmarks | |
| 15:30-16:00 | Hilke Bahmann | Local hybrids: fundamental issues and implementation | |
| 16:00 | Coffee Break | ||
| 16:30-17:00 | Marco Casadei | Unraveling the alpha-gamma phase transition in Cerium from first principles | |
| 17:00-17:30 | Fabio Caruso | Ground-state properties from many-body perturbation theory: is self-consistent GW good enough? | |
| Van der Waals I | |||
| 17:30-18:00 | Katrin Tonigold | DFT-D applied to the adsorption of molecules at surfaces | |
| 18:00-18:30 | Anthony Reilly | Understanding the importance of van der Waals interactions in molecular crystals | |
| 18:30 | Dinner "Bavarian Evening" | ||
| Friday, July 20, 2012 | |||
| 08:00 | Breakfast | ||
| Dynamics/electron-phonon coupling | |||
| 09:00-09:45 | Hardy Gross | Going beyond Ehrenfest dynamics and surface hopping: Towards a systematic treatment of electron-nuclear correlation | |
| 09:45-10:30 | Pasquale Pavone | Elasticity and thermal expansion beyond linearity | |
| 10:30 | Coffee Break | ||
| 11:00-11:30 | Ignacio Franco | Electronic decoherence in trans-polyacetylene | |
| 11:30-12:00 | Heiko Appel | Vibrational coupling and real-time dynamics in trans-polyacetylene | |
| 12:00-12:30 | Guillem Albareda | Bohmian Trajectories: a complementary computational tool to describe nonadiabatic molecular dynamics | |
| 12:30 | Lunch | ||
| 14:15-14:45 | Christian Joas | The history of the Born-Oppenheimer approximation | |
| Van der Waals II | |||
| 14:45-15:15 | Alberto Ambrosetti | Efficient evaluation of many-body van der Waals interactions: Theory and Applications | |
| 15:15 | Excursion | ||
| 19:00 | Candle Light Dinner | ||
| Saturday, July 21, 2012 | |||
| 08:00 | Breakfast | ||
| Surfaces and interfaces | |||
| 09:00-09:30 | Bjoern Bieniek | Ultra-thin ZnO on Metal substrates form first principles | |
| 09:30-10:00 | Nikolaj Moll | Breaking the Electron-Counting Rule for Polar ZnO Surfaces | |
| 10:00-10:30 | Oliver Hofmann | Hybrid functional studies of inorganic/organic hybrid systems | |
| 10:30 | Coffee Break | ||
| 11:00-11:30 | Yong Xu | Work function tuning at hybrid inorganic/organic interfaces | |
| Van der Waals III | |||
| 11:30-12:00 | Vivekanand Gobre | Efficient oscillator based approach for static and frequency dependent polarizability | |
| 12:00-12:30 | Victor Ruiz Lopez | Van der Waals Interactions in Hybrid Inorganic/Organic Systems | |
| 12:30 | Packed Lunch | ||
| 13:00 | Departure | ||