Computational chemists worldwide attend how-to workshop hosted by UB

BUFFALO, N.Y. — If a workshop devoted to scientific software for computing molecular dynamics sounds highly specialized, it is.

But a summer program hosted by the University at Buffalo demonstrates why such events are also a critical part of science.

In late June, the virtual “Excited States and Nonadiabatic Dynamics CyberTraining Workshop” attracted a global audience of about 50 students and postdoctoral researchers. Participants logged on from multiple countries to attend two weeks of lectures and hands-on training sessions.

UB chemist Alexey Akimov and colleagues from the UB Center for Computational Research (CCR) organized the event, which was funded by the U.S. National Science Foundation and included a group of international instructors.

Nonadiabatic and excited state dynamics pertain to how electrons and nuclei behave when a material absorbs light. Workshop attendees learned how and use the computational tools for studying this kind of dynamics, and then used selected software packages to run hands-on calculations and projects on CCR resources.

The skills that students picked up will help them study various kinds of materials, ranging from single molecules and quantum dots to large condensed matter systems. Students’ research interests involved abstract theories and philosophical questions in quantum mechanics, modeling solar cell materials, and even photochemistry of plants.

Studies of this nature often require supercomputers much more powerful than the typical workstation, as well as special programming techniques that can exploit the features of the supercomputer. Getting access to the machines, and learning to use these codes, can be daunting.

Akimov, assistant professor of chemistry in the College of Arts and Sciences, said the idea for the workshop was inspired by tutorials that he and his network of collaborators had run privately to teach one another how to use specific tools.

Why not scale it to a broader community, Akimov asked himself.

“There is a lot of interest and demand,” he says. “When students start doing their research in the computational chemistry field, they get exposed to a wide range of methodologies and tools. Both are often non-trivial to get started with for many reasons. Standard curriculum doesn't cover many of these advanced, very specialized topics, and the installation of the codes is sometimes a nightmare, so people get lost. In this workshop, we tried to lower these barriers.

“These software packages are written by researchers all over the place, and some are easier to install than others,” says Jeanette Sperhac, scientific programmer at CCR. “Just the overhead of putting the packages in place is substantial, so having the help of CCR is just valuable for students who want to use these different tools on various research problems that they’re tackling. The student talks were really impressive.”

The team will host the workshop again next year.

“This first incarnation went so well, and I'm really excited about it. I would love it to be an annual workshop. I think many students found it very useful and are very positive about their experience, so this is a great motivation to offer it in the future. There are larger-scale opportunities in the same NSF program, and we'll be looking to apply for those,” Akimov says.

In addition to Akimov and Sperhac, UB colleagues who contributed to this year’s workshop included CCR system administrators Cynthia Cornelius and Dori Sajdak.

Workshop instructors included:

• Alexey Akimov, UB
• Mario Barbatti, Aix-Marseille Université
• Ivan Infante, Istituto Italiano di Tecnologia
• Amber Jain, Indian Institute of Technology
• Hans Lischka, Texas Tech University
• Walter Malone, Los Alamos National Laboratory
• Aiichiro Nakano, University of Southern California
• Sudhakar Pamidighantam, Indiana University
• Jeanette Sperhac, UB
• Sergei Tretiak, Los Alamos National Laboratory
• Felipe Zapata, Netherlands eScience Center

Co-instructors and helpers included:

• Bas van Been, Vrije Universiteit Amsterdam
• Bhumika Jayee, Texas Tech University
• Thomas Linker, University of Southern California
• Reed Nieman, Texas Tech University
• Roberta Pascazio, Istituto Italiano di Tecnologia
• Mohammad Shakiba, Shahid Bahonar University of Kerman
• Ljiljana Stojanovic, University College London
• Juliette Zito, Istituto Italiano di Tecnologia