Elements: Community portal for high-precision atomic physics data and computation

许多工程产品和科学项目依赖于对构成所用材料的原子的确切特征的了解。今天的全球定位系统(GPS)就是这种工程产品的一个例子。该项目将开发一个易于使用的门户网站，为原子物理学和其他社区提供关于原子性质的急需的精确信息。在量子信息、简并量子气体、原子钟、原子和分子的精密测量、等离子体物理、天体物理和基础物理研究方面的研究都依赖于对原子性质的精确了解。在许多情况下，实验测量是不可能或不可行的。向公众发布所有代码，并创建一个可以轻松访问高精度计算的门户网站，目前仅限于一组专家，这将支持并加速广泛的物理研究和工程项目。该门户网站由一个高精度信息数据库提供支持，包括矩阵元素和经常使用的原子的极化率。该数据库与一套计算应用程序相结合，能够按需计算更大范围的性质和尚未在数据库中的原子。代码包已经展示了这些功能，但将被开发成在可用的高性能计算系统上高效运行的社区代码。对于有许多价电子的原子来说，计算精确的性质还不可行，因为计算复杂性是指数级的。该项目将开发计算这些性质的新方法和算法，使目前还不可能进行的精确原子研究成为可能。最后，门户和并行应用程序的开发解决了重要的计算机科学挑战，例如数据库与自动获取新数据的复杂计算的有效耦合。因此，该项目还将在数据和模拟相结合的关键问题上创造新的知识。该项目得到了计算机与信息科学与工程局的高级网络基础设施办公室和数学与物理科学局的物理部和化学部的支持。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。

Many engineering products and science projects depend on knowledge of exact characteristics of the atoms that make up the used materials. Today's Global Positioning Systems (GPS) are an example of such engineering products. This project will develop an easy-to-use web portal that provides the atomic physics and other communities with much-needed precision information about atomic properties. Research in quantum information, degenerate quantum gases, atomic clocks, precision measurements of atoms and molecules, plasma physics, astrophysics, and studies of fundamental physics all rely on precise knowledge of atomic properties. Experimental measurements are impossible or infeasible in many cases. Releasing all codes to the public and creating a portal with easy access to high-precision computations, now limited to only group of experts, will enable and accelerate a broad range of physics research and engineering projects.The portal is powered by a database of high-precision information, including matrix elements and polarizabilities of frequently used atoms. The database is coupled with a package of computational applications capable of computing on-demand a wider range of properties and for atoms not yet in the database. The code package has already demonstrated these capabilities, but will be developed into community codes that run efficiently on available high-performance computing systems. For atoms with many valence electrons, computing precise properties is not yet feasible, as the computational complexity is exponential. This project will develop new methods and algorithms for computing these properties, enabling precision atomic research to be done with atoms not possible thus far. Finally, the development of the portal and parallel applications addresses important computer science challenges, such as the efficient coupling of databases with complex computations that automatically ingest new data. Thus, this project will also create new knowledge in the key issue of combining data and simulation.This project is supported by the Office of Advanced Cyberinfrastructure in the Directorate for Computer & Information Science & Engineering and the Division of Physics and the Division of Chemistry in the Directorate of 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.