CECAM/Psi-k Research Conference:
Multi-scale Modelling from First Principles 2013

Platja d'Aro, Spain, September 08 - September 13, 2013




Program, Presentation & Poster Downloads

Chairs Presentations

Session on Thermodynamics from first principles by Matthieu Verstraete
Session on Nonequilibrium and Stochastic Modeling by Christoph Dellago
Session on Bio Modeling and Neural Networks by Matthias Rupp


F. Alarcon
M. Lisal
G. Maurel
P. Palencar
S. Raman
T. Heinemann


Conference Programme (corrected)
Conference Booklet (not corrected)

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