Accurate wave functions for open-shell atoms including open d- and f-shell elements

开壳原子（包括开 d 壳层和 f 壳层元素）的精确波函数

• 批准号: 5412664
• 负责人: Professor Dr. Stephan Fritzsche
• 金额: --
• 依托单位: Theoretisch-Physikalisches Institut
• 依托单位国家: 德国
• 项目类别: Priority Programmes
• 财政年份: 2003
• 资助国家: 德国
• 起止时间: 2002-12-31 至 2007-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/5412664?language=en
• 关键词: Accurate; wave; functions; open; shell

During recent years, the RATIP package has been found useful for studying the level structures and the behaviour of open-shell atoms and ions. Today, therefore, this program is applied not only by several groups worldwide but also helps provide theoretical (ab-initio) data for a large variety of atomic and ionic processes. However, a number of further improvements are still needed in order to make RATIP suitable for open d and f shell elements as well as for the study of inner-shell phenomena. Among several other requirements, the primary interest concerns, for instance, (i) an acceleration in the set-up of large Hamiltonian matrices, (ii) the incorporation of all dominant interactions into the self-consistent-field of the atom, as well as (iii) a higher accuracy in the quadrature of the interaction strengths and transition amplitudes. For many open-shell structures, an accuracy of about 10-10, ..., 10-12 appears to be desirable. Therefore, the aim of the present project is to investigate new techniques which help generate accurate wave functions also for open d and f shell elements in the future.

近年来，RATIP程序包被发现用于研究开壳层原子和离子的能级结构和行为。因此，今天，这个程序不仅被世界各地的几个小组应用，而且还有助于为各种原子和离子过程提供理论(从头算)数据。然而，为了使RATIP适用于开口d壳和f壳单元以及内壳现象的研究，还需要进一步的一些改进。在其他几个要求中，主要的兴趣是，例如，(I)加速建立大的哈密顿矩阵，(Ii)将所有主要的相互作用并入原子的自洽场，以及(Iii)在相互作用强度和跃迁幅度的求积中有更高的精度。对于许多开壳结构，精度约为10-10，…，10-12似乎是可取的。因此，本项目的目的是研究新的技术，以帮助在未来也为开放的d和f壳元产生准确的波函数。