High Performance Computing for the Simons Center for Computational Physical Chemistry

By Keith Allison | Nov 13, 2022

NYU High Performance Computing (HPC), part of NYU IT's Research and Instructional Technology group, recently collaborated with the Simons Foundation and the NYU Department of Chemistry to launch the Simons Center for Computational Physical Chemistry. The new Center provides supercomputing power for theoretical and computational chemistry researchers. This includes access to the Greene supercomputing cluster, which was introduced to the University in November 2020 and remains one of the most powerful computing resources in higher education in the US.

Co-founded in 1994 by Jim and Marilyn Simons, the Simons Foundation describes their mission as advancing "the frontiers of research in mathematics and the basic sciences." In pursuit of that vision, the Foundation will fund the Center with $10 million over five years, with the possibility of renewal for an additional five years. It was the largest research grant NYU received in 2022.

Theoretical chemistry "seeks to provide theories and explanations for chemical observations whilst also posing questions to be answered by future experiments.1" To do this, it uses physics to develop theories and explanations for chemical observations. Compared to the well-established science of physical chemistry, it's still an emerging field, and resources such as Greene have enabled it to advance considerably in recent years.

NYU chemistry professor Zlatko Bačić is the Center's first director, working closely with NYU professors Mark Tuckerman, Glen Hocky, Stefano Martiniani, Tamar Schlick, and Yingkai Zhang as well as affiliates from other NYU Arts & Science departments and the university’s Courant Institute of Mathematical Sciences. The computing clusters maintained by HPC Staff played a major role in the establishment of the new research Center and will continue to provide direct support to the researchers, faculty, students, and visiting scientists making use of this exciting new resource.

For more information on the Simons Center for Computational Physical Chemistry, including some of the research already taking place, please see the resources below.

Notes

  1. https://www.nature.com/subjects/theoretical-chemistry