COMPMonday, 29 August 2005

8:30 AM-12:00 PM Washington DC Convention Center -- 150A, Oral
Chemistry in the Large: Teraflop Computing and Beyond
Searching for Chemical Accuracy: Terascale Computing with High Accuracy Ab Inito Methods
Organizer:Wibe A. deJong
Organizer, Presiding:Theresa L. Windus
8:30 AMIntroductory Remarks
8:40 AMApplications of electronic structure theory at the teraflop level and beyond
David A. Dixon, Wibe A. de Jong, Theresa L. Windus, Kirk A. Peterson
9:20 AMQuantum Monte Carlo: An ab initio molecular computational methodology for terascale computing
Alan Aspuru-Guzik, Romelia Salomon-Ferrer, Brian Austin, Dominik Domin, David Skinner, Ricardo Oliva, William A. Lester Jr.
10:00 AMAchieving sustained teraflop performance with the NWChem coupled cluster module
Wibe A. deJong, Karol Kowalski
10:30 AMIntermission
10:50 AMScalable correlated electronic structure theory: Strategies and applications
Mark S. Gordon
11:30 AMFull configuration interaction (FCI) method in Teraflop computing: Implementation and application
Zhengting Gan

Chemistry in the Large: Teraflop Computing and Beyond -- Next Session

Symposium Grid -- Division of Computers in Chemistry -- Session Listing

The 230th ACS National Meeting, in Washington, DC, Aug 28-Sept 1, 2005