Project Grant 2513475
- This federal Project Grant award of $340,000.00 from the National Science Foundation's (NSF) Mathematical and Physical Sciences Program (CFDA 47.049) supports the development of the next-generation Python Simulations of Chemistry Framework (PySCF) software platform. The project aims to make electronic structure simulations faster, more robust, and more accessible to computational scientists across disciplines, enabling better understanding of complex molecules and materials. Key objectives...
- This Project Grant award, valued at $340,000.00 and awarded by the National Science Foundation (NSF) under the Mathematical and Physical Sciences Program (CFDA 47.049), supports the development of the next-generation Python Simulations of Chemistry Framework (PySCF) software platform. The goal is to make electronic structure simulations faster, more robust, and more accessible to computational scientists across disciplines such as energy technologies, catalysis, drug discovery, and quantum...
- This $680,000 Project Grant award, provided by the National Science Foundation (NSF) under the Mathematical and Physical Sciences (CFDA 47.049) program, supports the development of the next-generation Python Simulations of Chemistry Framework (PySCF) software platform. The project aims to make electronic structure simulations faster, more robust, and more accessible to computational scientists across disciplines such as energy technology, catalysis, drug discovery, and quantum materials. By...
- This Project Grant award from the National Science Foundation (NSF) Computer and Information Science and Engineering (CISE) program (CFDA 47.070) provides $300,000 to develop cyberinfrastructure products that integrate constrained nuclear-electronic orbital (CNEO) functionalities into widely used computational chemistry software packages. The project aims to implement CNEO-DFT and CNEO-MD methods as modular extensions in open-source software like PySCF, NWChem, and CP2K. These products will...
- This Project Grant award from the National Science Foundation (CFDA 47.084 - NSF Technology, Innovation, and Partnerships) provides $265,539 to Georgia TECH Research Corp to focus on making quantum chemistry (QC) easier to use with modern technology. The project supports two tools, QCSchema and CCLib, that help organize and read QC data in a machine-readable format. This will speed up the development of chemistry software and enable researchers to build faster machine learning- and AI-based...
- This Project Grant award for $450,000 from the National Science Foundation (NSF) Computer and Information Science and Engineering (CISE) Federal Grant Program (CFDA 47.070) supports the development of a new software tool called PY-MCMD. The software combines molecular dynamics and Monte Carlo simulation methodologies to improve the sampling of molecular configurations and conformations in computational materials science research. The project aims to reduce latency in MC/MD cycles, enable...
- The National Science Foundation Division of Chemistry awarded a $387,874 Project Grant to the University of Chicago to develop new theoretical and computational tools for efficiently estimating long-time molecular thermodynamics and kinetics. Under the Mathematical and Physical Sciences (CFDA 47.049) federal grant program, Andrew Ferguson of the University of Chicago will establish novel simulation approaches enabled by machine learning and new mathematical theorems to simulate biomolecules...
- This $499,999 National Science Foundation project grant in the Mathematical and Physical Sciences program (CFDA 47.049) supports the development of new quantum chemistry algorithms by Professor David Mazziotti and his research group at the University of Chicago from September 2022 through August 2025. The grant aims to enable applications to more complex chemical systems through exploring reduced density matrix theory in combination with recent advances in quantum computing, machine learning,...
- Under this $653,043 Project Grant award from the National Science Foundation's (NSF) Mathematical and Physical Sciences program (CFDA 47.049), Professor Ka Un Lao of Virginia Commonwealth University (VCU) will develop a next-generation theoretical framework for accurate, efficient, and stable quantum chemistry simulations. This framework will address longstanding computational challenges in modeling complex transition-metal-containing systems, which are crucial for advancing clean energy...
- This Project Grant award from the National Science Foundation's (NSF) Mathematical and Physical Sciences Federal Grant Program (CFDA 47.049) provides funding of $273,225 to Northwestern University to develop software that simulates how electronic quantum excitations evolve in molecules and materials. The software will model the quantum-mechanical motion of electrons and the classical motion of nuclei, helping to establish a mature cyberinfrastructure for predictive simulations of electronic...
This $340,000 Project Grant award from the National Science Foundation's Computer and Information Science and Engineering (CISE) Federal Grant Program (CFDA 47.070) will fund the development of the next-generation Python Simulations of Chemistry Framework (PySCF) software platform. The project aims to make electronic structure simulations faster, more robust, and more accessible to computational scientists across disciplines. Key objectives include: Developing GPU-accelerated quantum chemistry infrastructure and advanced algorithms to significantly speed up large-scale quantum simulations while reducing computational costs. Producing user-friendly interfaces, manuals, tutorials, and training materials to support education and workforce development in computational science. Delivering an extensible, open-source software platform that will catalyze innovation across research communities in chemistry, physics, materials science, artificial intelligence, and quantum information science. The award was made to the University of Chicago, a leading private research institution with extensive expertise in federal research and development across diverse scientific domains. The project will run from September 1, 2025 to August 31, 2030.
Mod # | Description | ReasonForModification | Federal Obligation | Date |
|---|---|---|---|---|
| Not listed | $340.0k | 8/1/25 |