PHYSThursday, March 29, 2007

8:20 AM-11:55 AM McCormick Place South -- Room S406A, Level 4, Oral
Capturing Complexity in Physical Sciences Simulation
Electronic Structure Methods
Organizers:William F. Schneider
Christopher M. Wolverton
Organizer, Presiding:Krishnan Raghavachari
8:20 AMNew hybrid functionals for ab initio calculations of properties of solids
Gustavo E. Scuseria
9:00 AMFinding reaction coordinates in complex systems via likelihood maximization
Bernhardt L. Trout, Baron Peters, Gregg Beckham
9:40 AMBarriers and pathways to quantitative modeling
Angela K. Wilson, Nathan DeYonker, Thomas R. Cundari
10:00 AMIntermission
10:15 AMQuantum/classical dynamics of nuclei and electrons in large systems
Srinivasan S. Iyengar
10:55 AMLarge-scale ab initio simulations for semiconductor technology
Wanda Andreoni
11:35 AMAdaptive partitioning in multilevel/multiscale simulations
Andreas Heyden, Donald G. Truhlar

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The 233rd ACS National Meeting, Chicago, IL, March 25-29, 2007