University At Buffalo – News Center: Computational Chemists From Around The World Attend Hands-On Workshop Hosted By UB

The event reduces barriers to research, providing students with hands-on experience in using complex computer tools

BUFFALO, NY – If a workshop devoted to scientific software for calculating molecular dynamics sounds highly specialized, it is.

But a summer program hosted by the University of Buffalo shows why such events are also an essential part of science.

At the end of June, the virtual “E-learning workshop on excited states and non-adiabatic dynamics“attracted a global audience of around 50 students and postdoctoral fellows. Participants connected from several countries to attend two weeks of conferences and hands-on training sessions.

UB chemist Alexey Akimov and his colleagues at the UB Center for Computational Research (CCR) hosted the event, which was funded by the US National Science Foundation and included a group of international instructors.

The dynamics of non-adiabatic and excited states relates to the behavior of electrons and nuclei when a material absorbs light. Workshop participants learned how and use computational tools to study this type of dynamics, then used selected software packages to perform calculations and hands-on projects on JRC resources.

The skills students acquire will help them study various types of materials, ranging from simple molecules and quantum dots to large condensed matter systems. The students’ research interests focused on abstract theories and philosophical questions about quantum mechanics, material modeling of solar cells, and even the photochemistry of plants.

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

Akimov, an assistant professor of chemistry in the Faculty of Arts and Sciences, said the idea for the workshop was inspired by tutorials he and his network of collaborators had privately organized to teach each other how to use tools. specific.

Why not extend it to a larger community, Akimov wondered.

“There is a lot of interest and demand,” he says. “When students begin to do their research in the field of computational chemistry, they are exposed to a wide range of methodologies and tools. Both are often non-trivial to begin with for many reasons. The standard curriculum does not cover many of these advanced programs, very sharp topics, and installing the codes sometimes is a nightmare so people get lost. In this workshop we tried to break down those barriers.

“These software packages are written by researchers all over the place, and some are easier to install than others,” explains Jeanette Sperhac, scientific programmer at the JRC. “The overheads linked to the implementation of the packages are substantial. CCR assistance is therefore very useful for students who wish to use these different tools on various research problems they are tackling. The presentations by the students 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 have found it very useful and are very positive about their work. experience, so this is a great motivation for there are larger scale opportunities in the same NSF program, and we will be looking to apply for those, ”Akimov said.

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 include:

Co-instructors and assistants included:


This press release was produced by University of Buffalo – News Center. The opinions expressed here are those of the author.


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