Collaborative Research: A Scientific Software Innovation Institute for Computational Chemistry and Materials Modeling (S2I2C2M2)

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Computational chemistry is one of the pillars of computational science, and thus its impact reaches well beyond chemistry into biomolecular and polymer physics, materials science, and condensed-matter physics. Over its long history, which stretches back more than half a century to the dawn of computation, computational chemistry has achieved a much-deserved status as a full partner with experiment in scientific discovery, yielding simulations of such high accuracy that its predictions of a variety of molecular properties may be considered "computational experiments," often with greater reliability than laboratory measurements for many chemical properties.The history of computational chemistry endows the field not only with great experience, but also with a legacy of diverse and complex code stacks. Many molecular dynamics and quantum chemistry programs involve hundreds of thousands to even a million lines of hand-written code in a variety of languages, including Fortran-77, Fortran-90, C, and C++. While this complexity has arisen naturally from the intricacy of the problems these programs were designed to solve, it also presents a crucial obstacle to the long-term sustainability and extension of the software on ever-changing high-performance computing hardware.The goal of the S2I2C2M2 will be to overcome these obstacles of both algorithms and culture and change the fundamental nature of computational chemistry software development. In the year-long Conceptualization Phase, S2I2C2M2 will bring together an interdisciplinary team of computational chemists, computer scientists, applied mathematicians, and computer engineers to attack the fundamental problems of software complexity and education. Three working groups will focus on the key areas of portable parallel infrastructure, general-purpose tensor algebra algorithms, and protocols for information exchange and code interoperability. In addition, experts from the S2I2C2M2 team will participate in an inaugural summer school on software development for computational chemistry.