Development of Next-Generation Relativistic Program for All-Order Treatment of Many-Electron Systems

开发用于多电子系统全序处理的下一代相对论程序

• 批准号: 1620687
• 负责人: Marianna Safronova
• 金额: $ 42万
• 依托单位: University of Delaware
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2016
• 资助国家: 美国
• 起止时间: 2016-08-15 至 2021-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1620687&HistoricalAwards=false
• 关键词: Development; Next; Generation; Relativistic; Program

The quantitative understanding of atomic and molecular structure and collisions represents one of the main areas of research in theoretical atomic and molecular physics. Results from this area of research form key input to fundamental theoretical and experimental studies in a broad range of basic and applied scientific fields, including astrophysics, plasma science, and quantum information. In addition, this research is relevant for important practical applications with important societal implications, such as the development of better clocks for GPS systems. To date success in this area has been primarily restricted to studies of the simpler atomic systems; comparable levels of understanding have not been achieved for more complex atoms in the Periodic Table. This project focuses on developing a high-precision theoretical and computational approach that seeks to bring the theoretical understanding of complicated atoms of transition metals to the same level of sophistication afforded presently only to much simpler atomic systems. If successful, the results could open up much of the Periodic Table to applications that heretofore could only be pursued with the simplest atoms. As such, this project provides ample opportunities for the training of students and post-doctoral fellows on topics at the leading edge of scientific research in physics. This project aims to develop a next-generation fully relativistic broadly applicable atomic code, based on the combination of large-scale configuration interaction and all-order linearized coupled-cluster method capable of predicting properties of open-shell atoms with precision of a few percent. The main feature of the code is to be able to treat systems where no accurate description of atomic properties is presently possible. While tremendous progress has been made recently in high-precision atomic calculations, treatment of correlation in d- and f-shell open systems present frontier challenges to AMO theory. This project will address the following short comings of current approaches needed for the treatment of correlations in d- and f-shell atomic open systems: omission of three-body interactions, limited choice of the starting potential, and the need for efficient selection of most important configurations for the construction of very large configuration spaces. The resulting code will be able to calculate a wide range of atomic properties including energies, g-factors, hyperfine constants, various transition matrix elements, electric-dipole and electric-quadrupole static and dynamic polarizabilities, long-range interaction potential parameters, various P(parity)-odd and T(time)-odd effects, sensitivity factors for tests of variation of the fine-structure constant and atomic tests of local Lorentz invariance. The performance of the new-generation code will be tested for systems with several valence electrons.

对原子和分子结构以及碰撞的定量理解代表了理论原子和分子物理学研究的主要领域之一。 研究领域的结果形成了基本理论和实验研究的关键输入，其中包括天体物理学，等离子体科学和量子信息，包括基本和应用的科学领域。此外，这项研究与具有重要社会意义的重要实践应用有关，例如开发GPS系统的更好时钟。迄今为止，该领域的成功主要仅限于对简单原子系统的研究。对于元素周期表中的更复杂的原子，尚未达到可比的理解水平。 该项目着重于开发一种高精度的理论和计算方法，该方法试图将对过渡金属的复杂原子的理论理解达到相同水平的复杂水平，目前仅适用于更简单的原子系统。 如果成功的话，结果可能会为迄今只能使用最简单的原子进行的应用程序打开大部分元素周期表。因此，该项目为培训学生和博士后研究员提供了足够的机会，就物理学科学研究的领先优势。该项目旨在基于大规模配置交互和全阶线性化耦合群集方法的组合，开发下一代完全相对论的广泛的原子代码，能够预测开放式原子的属性（精度为几％）。代码的主要特征是能够处理目前无法准确描述原子特性的系统。尽管最近在高精度原子计算中取得了巨大进展，但D-和F-shell开放系统中相关性的处理呈现了AMO理论的边界挑战。该项目将解决以下当前方法的短期来处理D-shell Anomic开放系统中相关性所需的方法：省略三体相互作用，有限的起始潜力选择以及有效选择最重要的配置以构建非常大的配置空间。所得的代码将能够计算出广泛的原子能，包括能量，G因子，超细常数，各种过渡矩阵元素，电动偶极子和电象征静态和动态极化，远距离交互潜在的潜在参数，各种P（Parity） - dd（PARITY）-ODD和T（时间）-ODD和T（时间）-ODD效果，以验证效果，并效应效果，并效应效果效率，并效应效果。当地的洛伦兹不变。新一代代码的性能将针对具有多个价电子的系统进行测试。