SI2-SSE: Adaptive Software for Quantum Chemistry

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The goal of this project is to establish a new paradigm of scientific software, electing quantum chemistry as the domain science. The new software does not have a static, compiled code, but instead consists of an expert system and code generator. At every execution, it analyzes the hardware and application parameters, determines(parallel) algorithms, and implements them for one-time use. This strategy not only allows unprecedented flexibility in algorithm optimization but can also realize ideas that are impossible otherwise. Since the approach makes no assumption about hardware or application, it is more extensible, maintainable, and portable. It is particularly well suited for chemistry, where a variety of molecules and reactions is infinite.The expected long-term impact of this project is a change in the way scientific and engineering computing software is developed and defined. It promises novel software technology, which simultaneously achieves development efficiency, high product quality, and increased ability to optimize the code and enhance the methodological capabilities, by having no fixed source code. This project also offers unique, interdisciplinary education for chemistry graduate students, which places exceptionally large focus on computing, the field that has been a driving force of the 21st century economy.This is an award within the solicitation of Software Infrastructure for Sustained Innovation. The award is co-funded by the Office of Cyberinfrastructure, the Division of Chemistry and the Office of Multidisciplinary Activities.