This $551,908 federal Project Grant award from the National Science Foundation's (NSF) Mathematical and Physical Sciences Program (CFDA 47.049) supports the University of Florida's research on advances in coupled cluster theory. The award will fund the development and implementation of quantum-mechanical methods for molecular spectroscopy and chemical kinetics calculations, with a focus on efficient software for studying open-shell molecules relevant to fields like environment, energy, and...
This Project Grant award of $105,767, funded by the National Science Foundation (NSF) Mathematical and Physical Sciences program (CFDA 47.049), aims to develop new quantum algorithms and schemes to extend the capabilities of quantum devices and apply them to challenging problems in heavy-element computational chemistry. The research focuses on improving the accuracy of ground and excited state calculations for molecules containing lanthanides and actinides, which currently lie beyond the...
This $220,991 Project Grant award from the National Science Foundation's (NSF) Mathematical and Physical Sciences (CFDA 47.049) program 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 research team at the University of California, Irvine aims to develop innovative machine learning-based approximations to the exchange-correlation functional, a...
This $305,000 Project Grant award from the National Science Foundation's (NSF) Division of Chemistry under the Mathematical and Physical Sciences (CFDA 47.049) program will fund a collaborative research effort to develop a software framework to more efficiently implement advanced quantum chemistry methods on emerging hardware.
The research team from Georgia Tech, the University of Georgia, Virginia Tech, and the University of Memphis will create libraries to handle the complex matrices and...
This National Science Foundation (NSF) Mathematical and Physical Sciences (CFDA 47.049) Project Grant award to The Administrators of the Tulane Educational Fund (Tulane University) provides $112,576 in funding from February 1, 2024 to March 31, 2024 to support theoretical research, computation, and education aimed at developing more accurate and predictive density functionals for the exchange-correlation energy in quantum mechanical modeling of molecules, chemicals, and materials. The...
This $279,918 Project Grant award from the National Science Foundation's Mathematical and Physical Sciences (CFDA 47.049) program supports theoretical and computational research at the University of Florida (UF) on the physics of strongly correlated electron systems, including cuprate and iron-based superconductors. The key research aims are to explore how disorder and impurities impact the emergence of novel electronic phases and superconductivity in these quantum materials. Specific...
This $271,704 Project Grant award from the National Science Foundation's (NSF) Mathematical and Physical Sciences (CFDA 47.049) program supports theoretical and computational research to advance Kohn-Sham density functional theory (DFT). The goal is to develop more accurate computer models of materials by improving approximations for the exchange-correlation energy, a key component of DFT that enables efficient simulation. The research, performed by Tulane University, aims to incorporate more...
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...
This $300,000 federal Project Grant award from the National Science Foundation (NSF) Division of Chemistry, under the Mathematical and Physical Sciences (CFDA 47.049) program, aims to develop open-source cyberinfrastructure products that integrate constrained nuclear-electronic orbital (CNEO) functionalities into widely used quantum chemistry and molecular dynamics software packages. The goal is to make this high-accuracy and efficient computational methodology for incorporating nuclear...
The National Science Foundation (NSF) Division of Chemistry awarded a $129,874 Project Grant under the Mathematical and Physical Sciences (CFDA 47.049) program to Professor Ka Un Lao of Virginia Commonwealth University (VCU). The goal of this 5-year grant, awarded on January 1, 2025, is to develop a next-generation theoretical framework for accurate, efficient, and stable quantum chemistry simulations focused on transition-metal-containing systems. This framework will integrate advanced...
This Project Grant award from the National Science Foundation's (NSF) Mathematical and Physical Sciences (CFDA 47.049) program supports the development of accurate, computationally efficient, and universal computational methods for describing strongly correlated electron systems. The $142,387 award to the University of Florida, with a project period from April 1, 2025 to March 31, 2030, will enable Dr. Ramon Alain Miranda Quintana and his team to: (1) design, implement, and test new wavefunction ansätze for multi-reference problems; (2) develop a flexible perturbation theory framework to optimize wavefunctions and calculate molecular properties; and (3) extend the applicability of their methods using novel embedding techniques for realistic chemical systems. This work aims to facilitate the design of new catalysts, energy conversion devices, and data storage technologies. In addition, the team will leverage the developed software to enhance the undergraduate quantum chemistry curriculum at the University of Florida and create online educational content to introduce coding, mathematics, and computational chemistry to a broader audience.