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ScienceDaily (Apr. 30, 2010) — They can't wait to do computational chemistry at a quadrillion calculations per second.
But it's not all that computing power that's driving three Iowa State University and Ames Laboratory researchers as they develop computational chemistry at the petascale. Driving their project is the ability to run complex calculations and do better science.
"Petascale power is required for accuracy," said Monica Lamm, an Iowa State assistant professor of chemical and biological engineering and associate scientist at the U.S. Department of Energy's Ames Laboratory who studies complex molecular binding. "Now we have to use methods that are less accurate and less reliable."
Theresa Windus, an Iowa State professor of chemistry and an associate of the Ames Laboratory, said higher computing power will make a big difference in her studies of atmospheric particles: "This allows us to get results we've never had before."
The source of the new and improved computing power is Blue Waters, a supercomputer that's being developed as a joint effort of the University of Illinois at Urbana-Champaign, its National Center for Supercomputing Applications, IBM, and the Great Lakes Consortium for Petascale Computation, which includes Iowa State.