CECAM workshop
Reactive Classical Potentials vs. hybrid methods:
Toward chemical complexity
June 16-19, 2003  Lyon, France 
Time Duration Participant Affiliation Title
  Monday Morning Session    
9:00 AM 10 Mareschal CECAM Director Welcome to CECAM
9:10 AM 5 Organizers   Opening remarks
9:15 AM 45 Goddard Caltech-USA First Principles Reactive Force Fields and the Application to Complex Chemical Processes 
10:00 AM 45 Stuart Clemson U.-USA Bond-Order Approaches to Chemical Complexity: Liquid Carbon and Diamond Surface Reconstructions
10:45 AM 20 Break    
11:05 AM 45 Duin Caltech-USA Extension of the ReaxFF reactive force fields to transition metals and their interactions with first row elements.
11:50 AM 10 Discussion    
12:00 PM   Lunch    
  Monday Afternoon Session  
2:15 PM 45 Bourasseau U. de Paris Sud - France New global optimisation method for classical intermolecular potentials 
3:00 PM 20 Break    
3:20 PM 45 Soulard CEA-France Use of  the reactive potential  REBO for a multiscale description of detonation processes.
4:05 PM 45 Csanyi Cambridge U. - UK Multiscale hybrid modelling: the "Learn on the fly" scheme
4:50 PM 20 Discussion    
5:10 PM   Adjourn    
  Tuesday Morning Session    
9:00 AM 35 Artacho Cambridge U. - UK Hybrid avenues within the SIESTA project
9:35 AM 30 Soler U.A. Madrid - Spain Combining cheap and expensive forces in ab initio molecular dynamics
10:05 AM 20 Break    
10:25 AM 45 Laio ETH-Switzerland An efficient method to simulate chemical reactions by MD
11:10 AM 40 VandeVondele ETH-Switzerland QM/MM dynamics with an explicit, flexible solvent shell
11:50 AM 10 Discussion    
12:00 PM   Lunch    
  Tuesday Afternoon Session  
1:30 PM 45 Bernstein NRL - USA Multiscale simulations of the lattice trapping barrier to brittle fracture in Si
2:15 PM 35 Albaret Trieste-Italy Brittle fracture in silicon studied by an hybrid Quantum/Classical method (LOTF)
2:50 PM 20 Break    
3:10 PM 45 Moseler IWM-Germany Continuum boundary conditions for atomistic simulations of energetic events
3:55 PM 45 Perez U.A. Madrid - Spain What can we learn about the cleavage fracture of Silicon and Diamond with ab initio simulations?
4:40 PM 20 Discussion    
5:00 PM   Adjourn    
  Wednesday Morning Session  
9:00 AM 45 Holian LANL-USA Mesodynamics from Atomistics: A New Route to Hall-Petch
9:45 AM 35 Cannillo Modena - Italy Microscale modeling of the mechanical behavior of heterogeneous and complex materials
10:20 AM 20 Break    
10:40 AM 40 Scheerschmidt Halle-Germany Empirical molecular dynamics for nanostructure characterization
11:20 AM 40 Scandolo SISSA-Trieste-Italy Towards first-principle accuracy in ionic potentials
12:00 PM   Lunch    
  Wednesday Afternoon Session  
1:30 PM 40 Delcorte Louvain-de-neuve-Belguim Molecular Dynamics for Surface Mass Spectrometry
2:10 PM 40 Spiegelman Toulouse-France Classic / quantum method for the description of small non-stoichiometric clusters of sodium fluoride
2:50 PM 20 Break    
3:10 PM 40 Calvo Toulouse-France Modelling nanostructured materials with force fields including fluctuating charges
3:50 PM 45 Elsaesser Max-Planck-I. -Germany Mo-C Cer-Met
4:35 PM 25 Discussion    
5:00 PM   Adjourn    
  Thursday Morning Session  
9:00 AM 45 Payne Cambridge UK First principle calculations and hybrid modelling
9:45 AM 35 Tavernelli ETH Switzerland TDDFT for excited states dynamics in QM/MM simulations
10:20 AM 20 Break    
10:40 AM 35 Legoll ENPC-France Higher-order averaging schemes for MD simulations
11:15 AM 35 Lazzeri Pisa - Italy To be announced
11:50 AM   Lunch    
  Thursday Afternoon Session  
1:30 PM 150 Discussion    
4:00 PM 30 Closing remarks