Project Grant 2513476
- 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, 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 (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 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 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...
- 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...
- 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 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...
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 include developing GPU-accelerated quantum chemistry infrastructure, advanced quantum chemistry algorithms, and user-friendly interfaces to support research and workforce development in areas like energy, catalysis, drug discovery, and quantum materials. As an open-source and extensible platform, the enhanced PySCF software is expected to catalyze innovation across a broad research community, including chemistry, physics, materials science, AI, and quantum information science.
Mod # | Description | ReasonForModification | Federal Obligation | Date |
|---|---|---|---|---|
| Not listed | $340.0k | 8/1/25 |