Monday, February 12, 2001
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NSF funds project to analyze electron behavior
By Phil Williams
phil@franklin.uga.edu

A new three-year, $486,000 grant from the National Science Foundation to scientists at UGA will help develop a computational method that could dramatically simplify the task of predicting how electrons will move and interact in solids and molecules.
“Our idea is to develop new computer methods to solve what is an incredibly difficult problem in quantum physics,” says Heinz-Bernd Schuttler, head of the department of physics and astronomy and principal investigator for the grant. “Right now, this is an issue of enormous mathematical difficulty, and we just don’t have a way to attack all the problems out there.”
Other faculty involved are David Lowenthal and Robert Robinson of the department of computer science and Jem Corcoran, formerly of the department of statistics at UGA and now at the University of Colorado.
The team will be developing an algorithm—a mathematical procedure that provides a computational shortcut—that will help predict the action of electrons in solids. The advantages of such a shortcut are many, but it would essentially lessen or eliminate the need to perform individual experiments on different structures to see how the electrons are behaving. Understanding the movement and interaction of electrons is at the heart of many areas in chemistry and physics.
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