Their Computations Add Up for Everyone

Scientists at USC and other campuses will have remote access to a new cyber-facility for the study of electronic structure.
By Eva Emerson
USC College chemist Anna Krylov reviews progress made on a new Web site created by her team, including senior scientist Kadir Diri.

Photo/Philip Channing
USC College theoretical chemist Anna Krylov’s research lab has no beakers, no bottles of chemicals labeled in fine print. Her work to understand the behavior and characteristics of highly reactive, unstable molecules produced during chemical reactions is all done on her computer.

Since the 1960s, computer-driven approaches have increasingly enabled chemists like Krylov to apply the laws of quantum mechanics to chemical reactions. Scientists can now compute the properties and interactions of molecules that, though small, are extremely complex.

Thanks to a $2.6-million, five-year grant from the National Science Foundation, Krylov has launched a new center to enable more laboratory chemists from around the country to take advantage of the state-of-the-art tools of computational chemistry.

The associate professor of chemistry and three colleagues received the NSF grant to establish the Center for Computational Studies of Electronic Structure and Spectroscopy of Open-Shell and Electronically Excited Species. The College is also providing support for the multi-university center, which initially will enable remote access to its chemistry cyber-facility to scientists at five campuses.

Using computational and theoretical analyses to explain or support laboratory findings has become more and more common. “It’s important for the interpretation and deeper understanding of experimental results,” Krylov said. “And theoretical predictions can save a lot of time and resources when designing new experiments.”

That has led Krylov to work closely with many experimental chemists over the years and inspired her to create the center. “From our collaborations with experimentalists, I realized that most would benefit from being able to do the calculations themselves,” she said.

But, she said, the field is so complex and the technology so specialized that most graduate students in experimental labs receive no training in these advanced computational techniques. Further, most groups do not have access to the type of computer facility needed to do the intensive computations.

The advanced chemistry software that Krylov uses requires a specific computer configuration one in which each computer node is equipped with a large memory, a large amount of local disk space and very fast input-output ability.

By February, the 11 black Dell computers that will form the core of the new center were piled up in Krylov’s Seaver Science Center offices, waiting to be installed in the new chemistry cyber-facility upstairs. “This will be a focused facility for computational open-shell chemistry,” Krylov said.

In addition to Krylov, the project’s principal investigators are Joel Bowman of Emory University, William Polik of Hope College in Holland, Mich., and Wee Lin Wong of USC’s Integrated Media Systems Center and the USC Viterbi School of Engineering.

The facility will provide remote access for 10 experimental groups taking part in the center’s pilot program, including USC College chemists Hanna Reisler, Steven Bradforth and Curt Wittig as well as groups from Caltech, Purdue University, the University of Chicago and California State University, Los Angeles.

The groups will receive training and technical support and provide feedback to center investigators on the cutting-edge computational methods and software being developed by Krylov and Bowman, who also are creating simpler interfaces to make the software easier to use.

A leader in undergraduate chemical education, Polik will lead efforts to create new and improved graphic interface and interpretation tools.

USC’s Wong will lead the design and creation of distance learning tools and online education modules, some of which will build on visualization and simulation tools like BioSIGHT she and her colleagues at IMSC previously created.

Krylov has hired senior scientist Kadir Diri, who earned his Ph.D. in computational chemistry from the University of Pittsburgh last year, to coordinate the center’s support and educational efforts.

Diri and two other members of Krylov’s group, Vitalii Vanovschi and Eugene Epifanovsky, have completed the configuration of the computer cluster and the center’s Web site. And Diri already has started working with Wong to create a series of video lectures featuring experts explaining fundamental concepts of computational and quantum chemistry.

The lectures will be stored in an online digital library and will target a wide audience, from undergraduates to advanced experimental scientists. They also plan to create an online, Wikipedia-like quantum chemistry learning tool, allowing users to help create, edit and update content.

In addition to the NSF grant, Krylov recently received major recognition in her field when she was awarded the 2007 Dirac Medal from the World Association of Theoretical and Computational Chemists. The medal, named for Briton Paul Dirac (1902-1984), a Nobel Prize-winning theoretical physicist and a founder of quantum mechanics, recognizes the most outstanding computational chemist in the world under the age of 40.

The association selected Krylov for the honor based on her “outstanding research on new methods in electronic structure theory for the description of bond-breaking, in particular the spin-flip method.”

“Only one of these medals is awarded each year,” said Mark Thompson, chair and professor of chemistry. “This is truly a well-deserved honor.”

Krylov will receive the medal and delivery a plenary lecture at the association’s next meeting in September 2008.