This $300,000 federal Project Grant award from the National Science Foundation's (NSF) Computer and Information Science and Engineering (CISE) program (CFDA 47.070) will fund the development of cyberinfrastructure products that integrate constrained nuclear-electronic orbital (CNEO) functionalities into widely used quantum chemistry and molecular dynamics software packages.
The goal is to create an open-source platform that enables accurate and efficient incorporation of nuclear quantum effects in computational simulations, which is critical for understanding chemical, biological, and materials systems. The technical scope involves implementing CNEO-DFT and CNEO-MD capabilities as modular extensions in software packages such as PySCF, NWChem, and CP2K. This will make these advanced computational methods accessible to the broader quantum chemistry and molecular dynamics research communities, with potential impacts on drug discovery and chemistry education. No sub-awards are planned for this award, which has an ultimate completion date of August 31, 2027.
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