| Sunday, September 8, 2013 |
| 19:30 |
Welcome of participants |
| 20:30 |
Dinner |
| Monday, September 9, 2013 |
|
Session 1, Multi-scale Materials
Chair: Claudia Draxl, Humboldt University |
| 09:00 |
Chair Introduction |
| 09:10 |
Karsten Albe, TU Darmstadt |
Plastic deformation of nanocrystalline and glassy metal alloys studied by a hybrid molecular dynamics Monte-Carlo simulations |
| 10:10 |
Gus Hart, Brigham Young University |
Multiscale Alloy modeling |
| 11:00 |
Coffee Break |
| 11:30 |
Peter Kratzer, Duisburg University |
Multiscale Modeling of Au-catalysed GaAs nanowire growth |
| 12:30 |
Luca Ghiringhelli, Fritz Haber Institute |
Free metal and metal-oxide clusters: beyond the static, monostructure description |
| 14:00 |
Lunch |
|
Session 2: Materials at surfaces
Chair: Matthieu Verstraete, Université de Liège |
| 16:30 |
Chair Introduction |
| 16:40 |
Jörg Neugebauer, MPG Düsseldorf |
Ab initio based multiscale modeling of structural materials: From a predictive thermodynamic description to tailored mechanical properties |
| 17:30 |
Coffee Break |
| 18:00 |
Karsten Reuter, TU Munich |
Towards First-Principles Chemical Engineering |
| 19:00 |
Claudia Draxl, Humboldt University |
Exploring electron-hole pairs in nanomaterials |
| 20:30 |
Dinner |
| Tuesday, September 10, 2013 |
|
Session 3: Biological systems and neural network methods
Chair: Matthias Rupp, Basel University |
| 09:00 |
Chair Introduction |
| 09:10 |
Ray Kapral, University of Toronto |
Molecular Machines and self-propelled nano-motors |
| 10:00 |
Paolo Carloni, Jülich |
Membrane biophysics investigated by multi-scale methods |
| 11:00 |
Coffee Break |
| 11:30 |
Jörg Behler, Bochum University |
Extending the Length and Time Scales of Atomistic Simulations Using Neural Network Potentials |
| 12:30 |
Christoph Dellago, University of Vienna |
Studying nucleation processes with computer simulations: Neural networks for force calculation and structure recognition |
| 14:00 |
Lunch |
| 16:30 |
Poster session |
| 17:00 |
Coffee Break |
| 18:00 |
Poster session |
| Wednesday, September 11, 2013 |
|
Session 4: Stochastic methods and Non-equilibrium states
Chair: Christoph Dellago, University of Vienna |
| 09:00 |
Chair Introduction |
| 09:10 |
Ron Elber, UT Austin |
From atomically detailed trajectories to equations for the density: Coarse graining by Milestoning |
| 10:00 |
Carsten Hartmann, FU Berlin |
Tackling long timescales in molecular dynamics |
| 11:00 |
Coffee Break |
| 11:30 |
Giovanni Ciccotti, La Sapienza University |
Time-dependent Non-equilibrium Molecular Dynamics |
| 12:30 |
Pep Español, UNED Madrid |
Statistical Mechanics of Hamiltonian AdResS Adaptive Resolution Simulations |
| 14:00 |
Lunch |
| 15:00 |
Conference Excursion
2 Busses will leave to Figueres at 15.00 and 15.30 |
| 21:00 |
Conference Dinner (at hotel) |
| Thursday, September 12, 2013 |
|
Session 5: Quantum modeling
Chair: TBA |
| 09:00 |
Chair Introduction |
| 09:10 |
Ali Alavi, Cambridge University |
Quantum Monte Carlo approach to quantum chemical problems |
| 10:00 |
Emilio Artacho, Cambridge University and University of the Basque Country |
Electronic effects in radiation damage |
| 11:00 |
Coffee Break |
| 11:30 |
Alberto Castro, University of Zaragoza |
From the femto- to the atto-second time scale: analysis and control of the electronic motion with time-dependent density-functional theory. |
| 12:30 |
Curtin |
| 14:00 |
Lunch |
|
Session 6: Multi-scale in complex fluids
Session Chair: Friederike Schmid, University of Mainz |
| 16:00 |
Chair Introduction |
| 16:10 |
Ignacio Pagonabarraga, University of Barcelona |
Hybrid kinetic schemes for modeling complex fluids |
| 17:05 |
Coffee Break |
| 17:30 |
Patrick Warren, Unilever, Port Sunlight |
Many-body dissipative particle dynamics: application to realistic liquid mixtures |
| 18:30 |
Gerhard Gompper, Jülich |
Mesoscale Modeling of Blood Flow: From Single Cells to Blood Rheology |
| 20:00 |
Dinner |
| Friday, September 13, 2013 |
|
Session 6: Multi-scale in complex fluids (2)
Chair: TBA |
| 09:00 |
Chair Introduction |
| 09:10 |
Modesto Orozco, Barcelona |
The multi-scale nature of DNA |
| 10:00 |
Kurt Kremer, MPG Mainz |
Adaptive Resolution Simulations for Soft Matter: Applications and New Developments |
| 11:00 |
Dominic Tildesley, CECAM |
The Friction between Structured Surfaces
Concluding remarks
|
11:30 |
Coffee Break |
| 12:25 |
Bus |
