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

近年来，人们发现ratp包在研究开壳层原子和离子的能级结构和行为方面很有用。因此，今天，该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（ab-initio）数据。然而，为了使RATIP适用于开d壳层和f壳层元素以及内壳层现象的研究，还需要进一步的改进。在其他几个要求中，主要关注的是，例如，(i)建立大型哈密顿矩阵的加速，（ii）将所有主要相互作用纳入原子的自洽场，以及（iii）相互作用强度和跃迁幅度的正交精度更高。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有助于在未来为开放d和f壳单元生成精确波函数的新技术。

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.