Collaborative Research: ITR/AP: Novel Scalable Simulation Techniques for Chemistry, Materials Science and Biology

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Roberto Car and Annabella Selloni of Princeton University are supported under the Information Technology Research Program (ITR) by the Division of Chemistry, the Division of Materials Research, and the Division of Advanced Computational Infrastructure and Research to make ab initio molecular dynamics simulations more effective and more accessible on high performance computing platforms. Co-PI's include Josep Torrellas and Laxmikant Kale of University of Illinois, Michael Klein of the University of Pennsylvania, Mark Tuckerman of New York University, Glenn Martyna of Indiana University, and Nicholas Nystrom of Carnegie Mellon University (via collaborative proposals CHE-0121357, CHE-0121302, CHE-0121375, CHE-0121367, and CHE-0121273, respectively). This team of computational chemists and computer scientists will develop new efficient and high accuracy methods, extensible open source software modules with desirable scaling properties, and novel hardware designs that will enable modeling of complex events and environments of interest to chemistry, materials science and engineering, geoscience, and biology.Information technology (IT) has transformed computational science to the extent that realistic, atom-based simulations of key processes in chemistry, nanoscience and engineering, and biology can now be addressed using highly accurate simulations. This research can potentially impact the design of polymer-generating catalysts, nanoscale electronic devices, and artificial biomimetic catalysts.