College of Liberal Arts

University of Mississippi

November Science Cafe Examines Computational Quantum Chemistry

Professor’s work allows new access to field, promotes excellence in research.

The use of mathematical equations and computer simulations in chemistry will be discussed in a monthly public science forum organized by the University of Mississippi Department of Physics and Astronomy.

The fall semester’s final meeting of the Oxford Science Cafe is set for 6 p.m. Nov. 20 at Lusa Pastry Cafe, 1120 North Lamar Ave. in Oxford. Greg Tschumper, associate professor of chemistry and biochemistry at UM, will discuss “Chemistry without Chemicals: An Introduction to Computational Quantum Chemistry.” The program is free and open to the public.

“Math is the language that allows us to understand and describe the universe,” Tschumper said. “Computers can be used to help solve the mathematical equations underlying the physics of the world around us, whether studying a molecule in our bodies or a distant galaxy. “Consequently, computation, modeling and simulation have evolved into powerful tools that form a third pillar for scientific inquiry, along with hypothesis and experimentation.”

The 30-minute presentation will provide an overview of the role that computation and simulation have come to play in the field of chemistry.

“In my research group, we utilize physics, mathematics and high-performance computing rather than laboratory experiments to gain insight into chemistry,” Tschumper said. “We essentially simulate the ‘electronic structure’ of molecules because the electrons dictate so much of a molecule’s chemistry.”

Quantum mechanics, rather than classical mechanics, is required to correctly describe the behavior of electrons. As such, Newton’s equations of motion are effectively replaced with the electronic Schrödinger equation for atoms and molecules.

“Solutions to the Schrödinger equation tell us about the electrons (their electronic structure) in an atom or molecule and, thereby, provide insight into the chemistry, in much the same way that computers can provide solutions to Newton’s equations of motion in order to predict the trajectory of a projectile,” Tschumper said.

A graduate of Winona State University and the University of Georgia, Tschumper was a postdoctoral fellow at ETH Zurich in Switzerland and at Emory University. He joined the UM faculty in 2007.