Cooperative Agreement W911NF2020227

This $150,000 project grant from the National Science Foundation's Office of Advanced Cyberinfrastructure, under the Computer and Information Science and Engineering program (CFDA 47.070), will support the development of GPU-accelerated first-principles simulation techniques to model exciton dynamics in complex materials systems over three years. Led by the University of Illinois at Urbana-Champaign, the collaborative research effort will implement novel methods for describing quantum-mechanical...

This Project Grant award from the National Science Foundation (NSF) Division of Materials Research under the Mathematical and Physical Sciences program (CFDA 47.049) provides $298,474 to the University of California, Santa Barbara (UCSB) to develop a software infrastructure for multi-scale simulations of materials. The key deliverables include: (1) Enumeration tools to generate a database of crystallographic and non-crystallographic models for training machine-learned interatomic potentials...

This Project Grant award from the National Science Foundation's (NSF) Mathematical and Physical Sciences program (CFDA 47.049) supports theoretical and computational research to enhance the accuracy and efficiency of first-principles quantum mechanical simulations for understanding the electronic structure of materials. The $232,250 award to The Research Foundation for The State University of New York, operating as Stony Brook University, aims to develop innovative approximations to the exact...

This three-year, $354,328 National Science Foundation project grant will fund research to develop predictive simulations of grain boundary network evolution in metals and ceramics. The Carnegie Mellon University research team will work to uncover mechanisms of grain boundary migration through iterative experimentation and simulation. X-ray microscopy will be used to measure grain boundary structure changes over time in ferritic iron, nickel, and strontium titanate samples during in situ...

This Project Grant award from the National Science Foundation's (NSF) Mathematical and Physical Sciences program, CFDA 47.049, supports theoretical and computational research and education to enhance the accuracy and efficiency of first-principles quantum mechanical simulations for studying the electronic structure of materials. The $220,991 award aims to develop innovative machine learning-based approximations to the exact functional within density functional theory, which is critical for...

This Project Grant award from the National Science Foundation (CFDA 47.049 - Mathematical and Physical Sciences) provides $529,999 in funding to Purdue University from June 15, 2023 to May 31, 2026. The award supports the development of advanced theories and methods for computer simulation of electronic structure of molecules and materials, with the goal of enabling highly accurate prediction of properties and interpretation of experiments for these systems. The key products and services to be...

The National Science Foundation awarded a $1,039,367 Project Grant to the University of Virginia under the Mathematical and Physical Sciences program (CFDA 47.049) for work running from March 15, 2022 to February 28, 2026. The award will support the development of an artificial intelligence-driven framework for the design and discovery of complex materials, with a focus on energetic materials of strategic importance to the Department of Defense and Department of Energy. Key activities include...

This three-year, $395,000 National Science Foundation Division of Materials Research Project Grant supports theoretical and computational research aimed at rationally designing novel hydrogen-rich superconductors. The principal investigator will use quantum mechanical calculations and first-principles modeling techniques to computationally predict crystal structures of hydrides that could be synthesized under pressure and study their electronic properties and superconducting potential. A focus...

The National Science Foundation (NSF), through its Mathematical and Physical Sciences (MPS) program (CFDA 47.049), awarded a $650,000 Project Grant to Yale University to develop new computational methods for simulating light-matter interactions in complex materials. Over a 5-year period from January 1, 2024 to December 31, 2028, the research team led by Dr. Tianyu Zhu will create a reliable and efficient toolbox for modeling spectroscopic properties of solid-state materials. This will involve...

ACED: 3D ConvNets for Discovery of Nanoporous Materials The University of Massachusetts Amherst received a $500,000 Project Grant from the National Science Foundation's (NSF) Division of Information and Intelligent Systems under the Computer and Information Science and Engineering (CISE) program (CFDA 47.070) for the period August 1, 2025 through July 31, 2027. The project will develop advanced machine learning tools, specifically three-dimensional convolutional neural networks (3D ConvNets), to...