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（AMOS）社区面临的一个挑战是缺乏一种协调的方法来使用和共享在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AMOS网关创建一个计算AMOS的平台，使有经验的和新手用户都能以迄今不可能的规模产生新的和需要的科学结果。该科学门户最初将托管10个最先进的AMOS软件套件，其应用程序能够解决AMOS的核心问题，同时影响许多其他应用科学和技术领域。适当设计的用户界面、教程和定期讲座将极大地改善各个层次的学生以及感兴趣的公众成员学习AMOS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提供了宝贵的准备，为量子信息科学和工程，冷原子和分子，等离子体物理学和天体物理学等应用领域提供了宝贵的准备，所有这些都建立在AMOS的基础知识之上。发展强大的理论和计算方法来计算原子和分子的束缚和连续状态，以及它们与电磁辐射的相互作用，是原子、分子和光学科学（AMOS）的核心，同时影响着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），使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用户界面的开发涉及到最新计算机代码的迭代设计、实现、测试和部署策略，以处理原子碰撞过程，特别是来自原子、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响应。还包括原子和分子结构代码，可以在独立模式下运行，仅用于结构目的，也可以为后续动力学计算中感兴趣的目标提供必要的输入描述。Apache Airavata生态系统，随着nsf资助的赛博穿梭项目的最新发展，提供了先进的综合基础设施，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社区对复杂软件包的使用。该项目将改变从业人员获取执行尖端计算AMOS研究所需专业知识的方式，项目产生的数据将直接用于等离子体建模和许多其他应用科学领域。该奖项由先进网络基础设施办公室颁发，并得到数学和物理科学理事会物理部信息前沿物理部的联合支持。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值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.