Joint EPSRC/NSF Workshop on Software Development for Grand Challenges in the Chemical Sciences

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Computation and simulation has become a major tool in chemistry and related disciplines. Yet the infrastructure needed to fully exploit this tool remains underdeveloped. Major advances are both possible and sorely needed in algorithms that exploit the newest computer architectures and paradigms, interoperability of both new and existing software, and in defining the paradigm in which simulation interacts with experiment and/or practical applications. Some of the major development activities in this regard are occurring in the US and UK, and it is clear that some combination and coordination of these efforts would accelerate progress and help ensure software interoperability.This workshop will bring together some of the leading experts in theoretical chemistry, cyberinfrastructure, computer science and mathematics from the US and UK in order to explore potential opportunities for increased collaboration and joint approaches that leverage computation and simulation to solve grand challenge problems in chemistry. Areas such as software interoperability, algorithms for electronic structure and first principles dynamics, techniques for long time and rare event simulation, and the potential for development of disruptive algorithms which map more effectively onto modern computer architectures will be covered.