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

原子、分子和光学科学界(AMOS)面临的一个挑战是缺乏一种协调的方法来使用和共享理论社区中有机增长的计算工具和数据。因此，该项目的目的是通过AMOSGateway为计算AMOS创建一个平台，使有经验的用户和新手用户都能在迄今不可能的规模上产生新的和所需的科学结果。这个科学门户最初将容纳10个最先进的AMOS软件套件，这些应用程序能够解决对AMOS至关重要的问题，同时影响许多其他应用科学和技术领域。设计得当的用户界面、教程和定期讲座将极大地改善各级学生以及感兴趣的公众学习AMOS的方式及其对他们每天使用的应用程序的影响。这为进入多样化的劳动力市场提供了宝贵的准备，用于量子信息科学与工程、冷原子和分子、等离子体物理和天体物理等应用领域，所有这些领域都建立在AMOS的基本知识基础上。开发强大的理论和计算方法来计算原子和分子的束缚和连续态，以及它们与电磁辐射的相互作用的重要性，是原子、分子和光学科学(AMOS)的核心，同时影响到许多其他应用科学和技术领域。拟议的项目旨在通过创建一个全面的网络基础设施(CI)来实现这一领域的研究和教育民主化，AMOS从业者可以通过AMOSGateway访问一个协同的、全方位的计算AMOS平台。AMOSGateway用户界面开发采用最先进的计算机代码的迭代设计、实施、测试和部署策略，以处理原子碰撞过程，特别是原子、离子和分子的电子和正电子散射，以及这些目标对短脉冲强电磁辐射的反应。还包括原子和分子结构代码，无论是为了仅结构目的而以独立模式运行，还是为了在随后的动力学计算中为感兴趣的目标提供必要的输入描述。阿帕奇Airavata生态系统，以及NSF资助的CyberSpace项目的最新发展，提供了先进的集成基础设施，以促进最新版本程序的部署。将开发图形用户界面，以进一步简化AMOS社区对复杂包的使用。该项目将改变实践者获取进行尖端计算AMOS研究所需专业知识的方式，该项目产生的数据将直接用于等离子体建模人员和许多其他应用科学领域。该奖项由高级网络基础设施办公室联合支持，由数学和物理科学局内物理司信息前沿的物理学部门支持。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

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.