Frameworks: An Advanced Cyberinfrastructure for Atomic, Molecular, and Optical Science (AMOS): Democratizing AMOS for Research and Education

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A challenge facing the Atomic, Molecular, and Optical Science (AMOS) community is the lack of a coordinated approach to using and sharing the computational tools and data that have grown organically in the theoretical community. The aim of this project, therefore, is to create a platform for computational AMOS via the AMOSGateway, enabling both experienced and novice users to produce new and needed scientific results on a scale heretofore impossible. This science gateway will initially host ten state-of-the-art AMOS software suites, with applications capable of tackling problems that are central to AMOS, while impacting many other areas of applied science and technology. Properly designed user interfaces, tutorials, and periodic lectures will vastly improve how students at all levels, as well as interested members of the public, learn AMOS and its impact on applications that they use every day. This provides an invaluable preparation for entering a diversified workforce, for application fields such as quantum information science and engineering, cold atoms and molecules, plasma physics, and astrophysics, all of which build on a fundamental knowledge of AMOS.The importance of developing robust theoretical and computational approaches for computing the bound and continuum states of atoms and molecules, and their interaction with electromagnetic radiation, is central to Atomic, Molecular, and Optical Science (AMOS), while impacting many other areas of applied science and technology. The proposed project seeks to democratize research and education in this area by creating a comprehensive cyberinfrastructure (CI) where AMOS practitioners can access a synergistic, full-scope platform for computational AMOS via the AMOSGateway. The AMOSGateway user interface development engages iterative design, implementation, testing, and deployment strategies of state-of-the art computer codes to treat atomic collision processes, specifically electron and positron scattering from atoms, ions, and molecules, as well at the response of those targets to short-pulse intense electromagnetic radiation. Atomic and molecular structure codes are also included, either to be run in stand-alone mode for structure-only purposes or to provide the necessary input description for the targets of interest in the subsequent calculations of the dynamics. The Apache Airavata ecosystem, with recent developments in the NSF-funded Cybershuttle project, provides advanced integrated infrastructure to facilitate the deployment of the latest versions of the programs. Graphical user interfaces will be developed to further simplify the use of the complex packages by the AMOS community. The project will change the way practitioners acquire the expertise needed to perform cutting-edge computational AMOS research, and data generated from the project will be of direct use to plasma modelers and many other areas of applied science.This award by the Office of Advanced Cyberinfrastructure is jointly supported by the Physics at the Information Frontier in the Division of Physics within 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.