CECAM workshop
	Upscaling from ab initio to Molecular Dynamics:
	Interatomic Potentials and Hybrid Methods
	July 8-12, 2002  Lyon, France
	Program
	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
	4:00 AM	45	Bernard	CEA-France	FROM AB INITIO TO CLASSICAL MD: THE OPTIMAL POTENTIALS TECHNIQUE
	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