CECAM workshop
Upscaling from ab initio to Molecular Dynamics:
Interatomic Potentials and Hybrid Methods
July 8-12, 2002  Lyon, France
Time Duration Participant Affiliation Title
  Monday Morning Session    
9:00 AM 15 Mareschal CECAM Welcome to CECAM
9:15 AM 15 Organizers   Opening remarks
9:30 AM 30 Holian LANL-USA Atomistic simulations of shock waves
10:00 AM 45 Soulard CEA-France Molecular dynamics simulations of organic liquids under shock.
10:45 AM 30 Break    
11:15 AM 45 Kress LANL-USA Simulations of Shock-Compressed Molecular Fluids
12:00 PM   Lunch    
  Monday Afternoon Session    
1:30 PM 60 Moriarty LLNL-USA Quantum-Based Interatomic Potentials for Atomistic Simulation in Transition Metals and Alloys
2:30 PM 60 Ravelo U of Texas-USA Fitting Semi-empirical Potentials for High-Pressure and High-Temperature Applications
3:30 PM 20 Break    
4:45 PM 15 Anglade CEA-France Dislocations in Tantalum
5:00 PM   Adjourn    
  Tuesday Morning Session (Chairs: Holian-Ravelo)  
9:00 AM 10 Holian-Ravelo   Statement of purpose
9:10 AM 90 Workgroup (metals metal-alloys)  
10:30 AM 20 Break    
10:50 AM 70 Workgroup (metals metal-alloys)  
12:00 PM   Lunch    
  Tuesday Afternoon Session    
1:30 PM 60 Pettifor U. Oxford-UK Bond-order potentials : bridging the electronic to atomistic modeling hierarchies
2:30 PM 45 Stuart Clemson U.-USA Next-Generation Bond-Order Models: Improved Scaling and Treatment of Electrostatics
3:15 PM 30 Break    
3:45 AM 45 Calvo U. P. Sabatier (France) Is C_60 wetted by alkali clusters? A dynamical study using an empirical potential with fluctuating charges
4:30 AM   Adjourn    
  Wednesday Morning Session    
9:00 AM 60 Goddard Caltech - USA Multiscale Materials Design
10:00 AM 45 van Duin U. Newcastle - UK Development and applications of ReaxFF, a First Principles reactive force field.
10:45 AM 30 Break    
11:15 AM 45 Elert US Naval Acad. - USA Modeling Shock-Induced Chemistry in Carbon and Hydrocarbon Systems with a Reactive Empirical Potential
12:00 PM   Lunch    
  Wednesday Afternoon Session (Chairs: Germann-Strachan)
1:30 PM 10 Germann-Strachan   Statement of purpose
1:40 PM 80 Workgroup (reactive, transferable potentials)  
3:00 PM 30 Break    
3:30 AM 90 Workgroup (reactive, transferable potentials)  
5:00 PM   Adjourn    
7:00 PM   Workshop dinner    
  Thursday Morning Session    
9:00 AM 60 Rothlisberger EPFL - Switzerland QM/MM Car-Parrinello simulations in ground and excited states
10:00 AM 45 Bernstein Naval Res. Lab. USA From quantum-mechanics to fracture: atomistic multiscale simulations of silicon
10:45 AM 20 Break    
11:05 AM 45 De Vita U. Trieste - Italy The Learn On The Fly (LOTF) technique for large electronic-structure-based Materials Science MD Simulations
11:50 PM   Lunch    
  Thursday Afternoon Session    
1:30 PM 60 Zerah CEA - France Parallel in time molecular dynamics simulations
2:30 PM 45 Sewell LANL - USA Molecular-Level Calculations of Properties for Use in Meso-Scale Simulations
3:15 PM 30 Break    
3:45 PM 45 Lu Harvard - USA Effect of chemistry on dislocation properties: ab initio studies
4:30 PM 30 Madec CECAM-France From dislocation intersections to plastic flow in FCC single crystals: a study by simulation of dislocation dynamics
5:00 PM   Adjourn    
  Friday Morning Session. (Chairs: Zerah-Maillet)  
9:00 AM 10 Zerah-Maillet   Statement of purpose
9:10 AM 80 Workgroup (hybrid/concurrent multiscale methods)
10:30 AM 20 Break    
10:50 AM 70 Workgroup (hybrid/concurrent multiscale methods)
12:00 PM   Lunch    
  Friday Afternoon Session (Chairs: Maillet-Germann-Strachan)
1:30 PM 120 Workgroup: concluding remarks  
3:00 PM   Adjourn