Development of a relativistic atomic code for accurate treatment of complex correlations

开发相对论原子代码以准确处理复杂的相关性

• 批准号: 1520993
• 负责人: Marianna Safronova
• 金额: $ 9万
• 依托单位: University of Delaware
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2015
• 资助国家: 美国
• 起止时间: 2015-08-01 至 2016-10-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1520993&HistoricalAwards=false
• 关键词: Development; relativistic; atomic; code; accurate

This project will continue a code development for accurate calculations of atomic properties relevant, for instance, to studies of fundamental interactions, analysis of astrophysical data, plasma science, studies of quantum degenerate gases and production of ultracold molecules, atomic clock research, and quantum information, the latter two of which have important applications to modern communication systems. In all these areas, accurate theoretical methods in atomic, molecular and optical physics are indispensable to the design and interpretation of experiments, especially when the direct experimental measurement of relevant parameters is not feasible. The end-goal of this project is to elevate the treatment of complicated atoms to the same level of accuracy that is afforded currently only to simpler systems, thus opening up much of the Periodic Table to applications that heretofore could only be pursued with the simplest atoms. The code package will be documented and made available to the scientific community as an open-source code that will be suitable for the use by the non-expert in many-body theory.The goal of this project is to continue the development of a broadly applicable and accurate code for predicting properties of open d- and f-shell atoms. This code is based on the combination of configuration interaction and all-order linearized coupled-cluster methods (CI+all-order) and the code will be documented and made available to the scientific community. The present CI+all-order implementation does not include the quantum electrodynamics (QED) correction. Owing to recent advances in the development of model QED potentials, QED can be incorporated into both the coupled-cluster and configuration interactions parts of the method. As many plasma and astrophysics applications require the properties of the highly-charged ions, this development will significantly expand the code applicability.

该项目将继续为精确计算原子特性开发代码，这些原子特性与基本相互作用研究、天体物理数据分析、等离子体科学、量子简并气体研究和超冷分子生产、原子钟研究和量子信息等有关，后两者对现代通信系统有重要应用。 在所有这些领域中，原子、分子和光学物理学中的精确理论方法对于实验的设计和解释是不可或缺的，特别是当相关参数的直接实验测量不可行时。 该项目的最终目标是将复杂原子的处理提升到目前仅提供给简单系统的相同精度水平，从而将元素周期表的大部分内容开放给迄今为止只能用最简单原子进行的应用。该代码包将作为一个开放源代码文件提供给科学界，该代码将适合于多体理论的非专家使用，该项目的目标是继续开发一个广泛适用的和准确的代码，用于预测开放的d-和f-壳层原子的性质。该代码基于组态相互作用和全阶线性化耦合簇方法（CI+全阶）的组合，该代码将被记录并提供给科学界。目前的CI+全阶实现不包括量子电动力学（QED）校正。由于模型QED势发展的最新进展，QED可以被合并到耦合团簇和组态相互作用的方法的部分。由于许多等离子体和天体物理学应用需要高电荷离子的性质，这一发展将显着扩大代码的适用性。