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American Chemical Society Graduate Students Benefit from SDSC Support

Awardees Use SDSC’s ‘Comet’ Supercomputer for Theoretical Chemistry Research

Published October 21, 2019

This artistic rendering depicts molecules with functional groups that are more insulating than a vacuum gap of the same dimensions due to a remarkable suppression of the tunneling effect. ACS awardee Marc Hamilton Garner received an allocation on SDSC’s Comet supercomputer that will let him seek a more effective dielectric materials design.  Credit: Haixing Li, Columbia University.

San Diego Supercomputer Center Director Michael Norman recently awarded two American Chemical Society (ACS) graduate students of the PHYS Division with 100,000 core hours and 500 gigabytes of storage on the Center’s Comet supercomputer. The awardees are Brooke Husic of Stanford University, and Marc Hamilton Garner of the University of Copenhagen.

The ACS awards encourage graduate work in theoretical chemistry, as well as recognize research accomplishments within the ACS Subdivision of Theoretical Chemistry.

“We had a record number of 35 applicants for this award and it would not have been the same without SDSC’s generous donation of time and storage on Comet,” said Francesco Paesani, a UC San Diego professor of chemistry and chair of the ACS Theoretical Chemistry Subdivision. “The pool of applicants was outstanding and it was exciting to learn about so many different and important contributions to the field of theoretical chemistry by so many young researchers. The future of theoretical chemistry is definitely in good hands!”

Husic, a Stanford PhD candidate in chemistry, said she plans to use her Comet allocation to better understand proteins and how they obtain their native structure by creating computational simulations.

“In my research, I have improved and designed mathematical architectures that yield easily interpretable and accurate models,” she explained. “Comet will make this research possible by providing the resources to create systems for testing methods and to search for accurate, highly detailed models of protein systems.”

Garner, a molecular electronics theorist at the University of Copenhagen, focused his Comet proposal on examining electrically insulating molecules.  Garner has already demonstrated one strategy for designing small insulating silicon-based molecules, but Comet will now allow him to screen thousands of potentially insulating carbon, silicon, and germanium-based molecules with different substituents.

In the development of the next generation of electronic devices, it is a fundamental challenge to control and minimize the leakage current that flows through parts of the device where it shouldn’t,” said Garner. “This problem happens due to a phenomenon called quantum tunneling when devices reach the scale of a few nanometers. Our work on Comet will help us better understand how to suppress this phenomenon, and find a solution to this fundamental research problem that will be important for making the next generation of electronic technology.”

About SDSC

Located on the University of California San Diego campus, SDSC is considered a leader in data-intensive computing and cyberinfrastructure, providing resources, services, and expertise to the national research community, including industry and academia. Cyberinfrastructure refers to an accessible, integrated network of computer-based resources and expertise, focused on accelerating scientific inquiry and discovery. SDSC supports hundreds of multidisciplinary programs spanning a wide variety of domains, from earth sciences and biology to astrophysics, bioinformatics, and health IT. SDSC’s petascale Comet supercomputer is a key resource within the National Science Foundation’s XSEDE (Extreme Science and Engineering Discovery Environment) program.