Elements: A Community Validation Code for Fragment-Based Quantum Chemistry

This project develops an open-source software platform for performing molecular quantum mechanics calculations in a manner that is scalable on large supercomputers. Computational quantum mechanics has predictive power and can be used to design new materials, such as novel catalysts or new pharmaceuticals, entirely by computer; however, the computing cost to do this is enormous and this limits the rate of discovery. Fragmentation methods can dramatically reduce this cost, and the present project will bring these methods together into a common "community platform" for testing, evaluating, prototyping, and large-scale deployment via distributed computing resources. The resulting software product will be extremely scalable, allowing it to leverage next-generation supercomputers but also desktop computing resources, broadening the scope of computational molecular quantum mechanics. This project will develop a community software framework for fragment-based quantum chemistry (FBQC) methods. With the growing availability of commodity processors these methods are an increasingly important part of computational quantum chemistry landscape, yet there are many variants, and most are implemented only in individual research group codes. Side-by-side comparisons between methods are rare. This work will implement the most common features from various approaches into an open-source Python framework called FRAGMENT, growing from a foundation established by the research group. FRAGMENT is designed for modularity, and to be agnostic with regard to the QC engine that is used for the individual subsystem calculations. It also allows multiple QC engines to be combined into a single composite calculation. Database management, check-pointing, and parallelization are handled "under the hood", freeing developers to work on high-level prototyping. In this way, the community can source new FBQC methods by combining different elements, optimizing accuracy vs. scalability for individual applications. Importantly, it will enable "community validation" of calculations that have so far been available only in specialized codes. This award by the Office of Advanced Cyberinfrastructure is jointly supported by the Chemistry Section of the Directorate for Mathematical and Physical Sciences. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria. NSF Award ID: 2608015 | Program: 01002627DB NSF RESEARCH & RELATED ACTIVIT | Principal Investigator: John Herbert | Institution: OHIO STATE UNIVERSITY, THE, COLUMBUS, OH | Award Amount: $598,912 View on NSF Award Search: https://www.nsf.gov/awardsearch/show-award/?AWD_ID=2608015 View on Research.gov: https://www.research.gov/awardapi-service/v1/awards/2608015.html