International Workshop on
"Frontiers in Computational Material Science"

Ringberg Castle, Germany, July 18 - July 21, 2012


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Wednesday, July 18, 2012
14:30 Arrival, Registration
15:50 Coffee Break
16:20 Opening Remarks
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?
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