Project Grant 2513474
- 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 $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...
- 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 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 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...
- This $618,912 five-year federal Project Grant awarded by the National Science Foundation's (NSF) Mathematical and Physical Sciences (CFDA 47.049) program supports Harvey Mudd College's development of a hybrid adaptive particle-field simulation method to efficiently model large molecules in solution. The new simulation technique aims to greatly reduce the computational cost of all-atom simulations for systems like polymers and protein assemblies, providing a more accessible tool for chemists...
- This $299,644 Project Grant award from the National Science Foundation (NSF) Division of Chemistry, under the Mathematical and Physical Sciences program (CFDA 47.049), supports the development of software infrastructure to enable real-time analysis of molecular dynamics simulation data. The project aims to create a streaming protocol that transfers simulation data directly to analysis software, avoiding the need for storage of massive data files. This approach allows for simultaneous analysis of...
- This National Science Foundation (NSF) award under the Mathematical and Physical Sciences grant program (CFDA 47.049) provides $149,354 over three years (09/01/2024 - 08/31/2027) to develop open-source software tools for analyzing atomic structures in atomistic simulations. The project aims to create four key software packages: (1) an analyzer tool to apply machine learning-based atomic structure classifiers, (2) a machine learning tool to train and test classifiers, (3) a campaign manager to...
- The National Science Foundation (NSF) awarded a $249,950 Project Grant under the Mathematical and Physical Sciences (CFDA 47.049) program to Professor William C. Pfalzgraff and Chatham University. The funding supports the development of computational methods to accelerate the calculation of molecular properties from computer simulations, which are essential tools in modern chemistry. The project aims to create formally exact generalized master equation (GME) approaches that can efficiently...
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 harnessing modern computing architectures like GPUs and developing advanced quantum chemistry algorithms, the project will significantly accelerate large-scale quantum simulations while reducing computational costs. The award also includes the production of user-friendly interfaces, manuals, tutorials, and training materials to support education and workforce development in computational science. As an open-source and extensible platform, the PySCF software is expected to catalyze innovation across a broad research community, including chemistry, physics, materials science, artificial intelligence, and quantum information science.
Mod # | Description | ReasonForModification | Federal Obligation | Date |
|---|---|---|---|---|
| Not listed | $680.0k | 8/1/25 |