COMPTuesday, 30 August 2005

1:30 PM-5:35 PM Washington DC Convention Center -- 150A, Oral
Chemistry in the Large: Teraflop Computing and Beyond
Teraflop Computing in Geochemistry, Nanoscience and Catalysis
Organizers:Theresa L. Windus
Wibe A. deJong
Presiding:Edoardo AprÓ
1:30 PMLarge scale first principles simulations for problems in earth and planetary science (ion hydration) and biochemistry (phosphoryl transfer signaling reactions)
Eric J. Bylaska, Marat Valiev, Stuart Bogatko, John H. Weare
2:10 PMMillion-to-billion atom simulation of chemical and mechanical processes
Rajiv Kalia, Aiichiro Nakano, Ken-ichi Nomura, Ashish Sharma, Priya Vashishta
2:50 PMAl nanoparticles: Accurate energetics and structures
Nathan E. Schultz, Ahren W. Jasper, Donald G. Truhlar
3:20 PMIntermission
3:40 PMRecent progress in large-scale first-principles molecular dynamics simulations
Francois Gygi
4:20 PMComputational chemistry at the Terascale
William A. Shelton, Bobby G. Sumpter, Vincent Meunier, Robert J. Harrison
5:00 PMImplementation of self interaction corrected DFT and hybrid functionals for pseudopotential plane-wave programs
Eric J. Bylaska, Kiril Tsemekhman, John H. Weare, Hannes Jˇnsson
5:30 PMConcluding Remarks

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

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