Collaborative Research: Development of a Relativistic Atomic Code for Accurate Treatment of Complex Correlations

该项目的目标是开发一个广泛适用的原子代码，用于预测开放的d-和f-壳层原子的性质，精度为百分之几。最近的NSF原子、分子和光学（AMO）理论研讨会将“描述原子-分子结构和碰撞中的复杂相关性”确定为未来十年AMO物理学的中心目标，因为它对新实验具有根本的重要性和相关性。虽然最近在高精度原子计算方面取得了巨大进展，但在d-和f-壳层开放系统中精确处理相关性仍然是一个挑战。在这个提议中，我们将开发一个新的开源代码的基础上的组合的大规模组态相互作用（CI）和全阶线性化耦合团簇方法在可选的启动电位进行。由此产生的一套守则将记录在案，并提供给科学界。具体的测试情况下，将被视为在这个建议中选择他们目前的利益，以各种应用，包括基本常数的变化，天体物理学，原子钟，量子信息处理研究：开壳态的Fe，Fe+，Hg+，Yb+，和电离Th。该代码将被设计用于计算这些领域的特定属性，超越能级和跃迁率。我们还将制定方法来评估所产生的建议数据的准确性。 在这个项目中考虑的d-和f-壳层原子目前前沿的挑战AMO理论，也站在前沿的一些实验应用的主题，如基本常数的时间依赖性，基本相互作用的研究，原子钟研究，分析天体物理数据，等离子体科学，量子简并气体的研究，和量子信息。在许多这些应用中，精确的AMO理论对于实验的设计和解释是必不可少的，直接实验测量相关参数是不可能或不可行的。我们的代码的目标是将d-和f-壳层原子的处理提升到现在对更简单的系统可能达到的相同水平：这是一个具有挑战性的前景，为迄今为止只能用最简单的原子进行的应用打开了周期表的大部分内容。因此，这项研究将促进基础物理问题的研究和未来技术（如原子钟和量子信息）的发展。除了为科学界开发一个新的广泛适用的原子代码之外，我们还建议为新的AMO学生的教育和促进理论与实验之间的联系创建工具。我们将开发一套关于AMO物理学现代应用的教程，这些教程将基于前沿研究实例的实际计算。这些教程可以由不同的小组单独使用，也可以结合到介绍性的研究生原子物理课程“计算原子物理学的现代应用”中。由此产生的教育教程将通过PI网站或其他适当的网络资源数据库传播，与其他教育工作者共享，并酌情在教育期刊上发表。

The goal of this project is to develop a broadly applicable atomic code for predicting properties of open d- and f-shell atoms with precision of a few percent. The recent NSF Workshop on Atomic, Molecular and Optical (AMO) Theory identified "describing complex correlations in atomic -molecular structure and collisions" as a central objective of AMO physics in the coming decade, due to its fundamental importance and relevance to new experiments. While tremendous progress has been made recently in high-precision atomic calculations, accurate treatment of correlations in d- and f-shell open systems remains a challenge. In this proposal, we will develop a new open-source code based on the combination of large-scale configuration interaction (CI) and all-order linearized coupled-cluster method carried out in the optional starting potential. The resulting set of codes will be documented and made available for the scientific community. Specific test cases that will be treated in this proposal are selected for their present interest to various applications including variation of fundamental constants, astrophysics, atomic clocks, and quantum information processing research: open-shell states of Fe, Fe+, Xe, Hg+, Yb+, and ionized Th. The code will be designed to calculate specific properties of interest to these fields beyond energy levels and transition rates. We will also develop methodologies to evaluate the accuracy of the produced recommended data. The d- and f-shell atoms considered in this project present frontier challenges to AMO theory, and also stand in the forefront of a number of experimental applications to subjects such as time-dependence of the fundamental constants, studies of fundamental interactions, atomic clock research, analysis of astrophysical data, plasma science, studies of quantum degenerate gases, and quantum information. In a number of these applications, accurate AMO theory is indispensable to the design and interpretation of experiments, with direct experimental measurement of relevant parameters being impossible or infeasible. Our code has the goal of elevating treatment of d- and f-shell atoms to the same level now possible for simpler systems: a challenging prospect that opens up much of the Periodic Table to applications that heretofore could only be pursued with the simplest atoms. Therefore, this research will lead to the advancement of both the study of fundamental physics questions and development of future technologies (such as atomic clocks and quantum information). Beyond the development for the scientific community of a new broadly applicable atomic code we propose to create tools for education of the new AMO students and promotion of the connection between theory and experiment. We will develop a set of tutorials on modern applications of the AMO physics that will be based on practical calculations of examples from forefront research. These tutorials may be used separately by various groups or combined into introductory graduate atomic physics course "Modern Applications of Computational Atomic Physics". The resulting educational tutorials will be disseminated through the PI web-site or other appropriate web resource databases, shared with other educators and published in educational journals as appropriate.