Elements: Scalable and Automated Atomic Portal - Bridging the Gap Between Research Codes and User Community

在目前的许多应用中，从基本相互作用的研究到未来技术的发展，精确的原子理论对于实验的设计和解释是不可或缺的，而相关参数的直接实验测量是不可能或不可行的。这些数据也是更广泛的原子、等离子体、天体物理和核物理界的高需求。近年来，随着原子基量子技术在广泛的基础和实际应用中的发展，对高精度原子建模的需求显著增加。从我们课题组开发的原型代码开始，我们将开发开放访问的原子软件，其用户界面友好，能够计算各种原子和离子的大量高质量原子数据。我们将开发一个具有方便界面的可扩展和自动化的数据门户，以便能够轻松地为新要素添加数据，并更新门户已提供的数据。除了拟议工作的直接研究和网络基础设施目标外，该项目还将影响学生的学习、原子物理学家更广泛的知识基础、更大科学界的生产力以及私营部门在原子物理工程方面的竞争力。该项目旨在弥合原子物理研究代码的开发与用户社区对数据和软件的需求之间的差距。在涉及复杂原子的应用方面的进一步快速进展将需要对基本原子性质的准确知识，其中大多数仍然高度不确定，很难通过实验测量。此外，缺乏可靠的理论框架阻碍了丰富而复杂的原子结构的进一步应用。该项目在几个科学界提供了高质量的原子数据和软件。为了满足社会的需要，我们将(1)开发一个可扩展和可持续发展的在线数据门户，并提供自动化界面，方便更新和添加新数据；(2)根据我们的研究代码，继续开发开放获取的原子软件，以便生成大量数据，并进行自动化的准确性评估。该门户将提供各种跃迁类型、分支比、寿命、极化率、超精细常数和其他数据的能量、波长、跃迁矩阵元素和速率。我们计划在这个项目结束前向用户社区提供100多个原子和离子的数据，其中包括高电荷态离子。门户的显著扩展将需要原子代码和门户自动化的新级别。新的界面将允许轻松地添加新元素的数据，并更新由PI的物理团队和合作者提供的数据，以确保门户网站在资助期后是可持续的。这一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物理司内的信息前沿物理部物理部。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。

In a number of present applications, ranging from studies of fundamental interactions to the development of future technologies, accurate atomic theory is indispensable to the design and interpretation of experiments, with direct experimental measurement of relevant parameters being impossible or infeasible. These data are also in high demand by broader atomic, plasma, astrophysics, and nuclear physics communities. The need for high-precision atomic modeling has increased significantly in recent years with the development of atomic-base quantum technologies for a wide range of fundamental and practical applications. Starting from the prototype codes developed by our group, we will develop open-access atomic software with a user-friendly interface capable of calculating a large volume of high-quality atomic data for various atoms and ions. We will develop a scalable and automated data portal with a convenient interface that will allow for easy addition of data for new elements and updates of data already provided by the portal. Beyond the immediate research and cyberinfrastructure aims of the proposed effort, this project will impact student learning, the broader knowledge base of atomic physicists, the productivity of the larger science community, and the competitiveness of the private sector in atomic physics engineering.This project aims to bridge the gap between the development of atomic physics research codes and the need for data and software by the user community. Further rapid advances in applications involving complex atoms will require accurate knowledge of basic atomic properties, most of which remain highly uncertain and difficult to measure experimentally. Moreover, the lack of a reliable theoretical framework hinders the search for further applications of rich, complex atomic structures. This project provides high-quality atomic data and software in several scientific communities. To meet the needs of the community, we will (1) develop a scalable and sustainable online data portal with an automated interface for easy update and addition of new data, (2) continue the development of open-access atomic software based on our research codes that allow generating large volumes of data with automated accuracy assessments. The portal will provide energies, wavelengths, transition matrix elements, and rates for various transition types, branching ratios, lifetimes, polarizabilities, hyperfine constants, and other data. We plan to make data for over 100 atoms and ions, including high-charged ions, available for the user community by the end of this project. Significant scaling of the portal will require a new level of both atomic code and portal automatization. The new interface will allow easy addition of data for new elements and updates of data already provided by the portal by the physics team of the PI and collaborators to ensure that the portal is sustainable beyond the funding period.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.