Collaborative Proposal: NSF Summer School on Computational Modeling of Disordered Materials for Historically Black Colleges and Universities

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SUMMARYThis award supports an intensive training workshop for students and faculty members from Historically Black Colleges and Universities (HBCU) and Minority Serving Institutions (MSI) on computational modeling of complex materials, with an emphasis on the fundamental concepts of physics, chemistry and materials science. The participants will learn and employ a variety of modern structural modeling techniques and widely used computer simulation methodologies to understand and analyze the properties of highly complex and technologically important disordered materials. The workshop will adopt a lecture-laboratory approach, whereby each lecture is followed by hands-on computational "laboratory" exercises, aimed at illustrating how information from the lecture can be directly employed for practical simulations of complex materials. The topics to be addressed in the laboratory exercises are: structural modeling techniques on the length scale of atoms, analyses of structural properties, geometry optimization, electronic and vibrational properties, as well as thermodynamic properties of different types of disordered materials. The participants will also be introduced to the fundamentals of emerging data-centric and machine-learning techniques in materials modeling. The workshop will: (i) expose students to a wide range of state-of-the-art computer simulation techniques, and the applications of these techniques to real-world problems; (ii) bridge the gap between the standard teaching curriculum at the undergraduate and graduate levels and the actual expertise and knowledge that are needed for practicing computational materials science even at its basic level; (iii) develop collaborative initiatives between HBCUs and state-funded and private universities to initiate research in computational modeling of complex materials. The PIs will provide post-workshop support for a period of six months so that participants may develop small publishable research projects on their return to their home institutions.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.