Collaborative Research: SI2-SSI: Sustainable Development of Next-Generation Software in Quantum Chemistry

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Quantum chemistry can provide highly accurate results for arbitrary molecular systems, making it a vital component in many different disciplines such as materials science, biology, physics, chemical engineering, mechanical engineering, environmental science, geology, and others. It is particularly critical in the rational design of drugs, catalysts, organic electronics, nanostructured materials, and other designed materials. Because of their steep computational costs, quantum chemistry codes must exploit parallel computing and must constantly adapt to rapidly changing high performance computing technologies. This creates a significant barrier for the adoption of new technologies into quantum chemistry codes. Our project involves the development of a parallel, highly reusable library for advanced numerical approximations in quantum chemistry. This will be the first unified library of such techniques, designed for high performance and also reusability by independent research groups. The PANACHE (PArallel Numerical Approximations in CHemistry Engine) library will fill this need. To maximize its impact, PANACHE is being designed to be used by multiple quantum chemistry software packages. PANACHE dramatically speeds up quantum computations, making it much easier to gain insight into a wide array of problems, from studies of reaction mechanisms in catalysis to the design of improved organic photoelectronic devices. Our highly interdisciplinary project (involving two theoretical chemists and one computational scientist as co-PI?s) provides excellent opportunities for training graduate students and postdocs in the areas of numerical methods, high-performance computing, quantum mechanics, and computational chemistry. Computer code resulting from this project will be released as freely-available open-source software, enabling its use with any other software package. Workshops on the new software will be held to introduce these new tools to other software developers, and online training material and graduate course material will be developed to improve education in the use of numerical methods in computational science and quantum chemistry.This award pertains to the Software Infrastructure for Sustained Innovation (SI2) solicitation.