发表机构
Institute of Theoretical Physics and Astronomy, Vilnius University（维尔纽斯大学理论物理与天文研究所）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
本文为 GRASP2018 软件包提出基于二阶 Rayleigh-Schrödinger 微扰理论的方法，用于高效处理芯-芯等电子关联，显著缩减 CSF 空间，并成功应用于 Fe XV 离子的能级与 E1 跃迁计算。
AI 中文摘要
Grasp 软件包基于相对论组态相互作用方法，其中考虑价电子、价-价、芯-价、芯以及芯-芯电子关联的精确计算通常依赖于庞大的组态态函数（CSF）展开。本文介绍了基于二阶微扰理论寻找对芯-价、芯和芯-芯关联影响最大的最重要 CSF 的方法的进一步发展。该方法结合了相对论组态相互作用方法和不可约张量形式下的平稳二阶 Rayleigh-Schrödinger 多体微扰理论 [G. Gaigalas, P. Rynkun, L. Kitovienė, Second-Order Rayleigh-Schrödinger Perturbation Theory for the Grasp2018 Package: Core-Valence Correlations, Lithuanian Journal of Physics, 64, No. 1, 20-39 (2024) (https://doi.org/10.3952/physics.2024.64.1.3) 和 G. Gaigalas, P. Rynkun, L. Kitovienė, Second-Order Rayleigh-Schrödinger Perturbation Theory for the Grasp2018 Package: Core Correlations, Lithuanian Journal of Physics, 64, No. 2, 73-81 (2024) (https://doi.org/10.3952/physics.2024.64.2.1)]。在此扩展中，微扰理论考虑了电子芯-价、芯和芯-芯关联，其中原子或离子具有任意数量的价电子，用于计算能谱和其他性质。与此同时，其余关联以传统方式处理。这使得对于复杂原子和离子，可以显著减少组态态函数空间。我们还演示了该方法如何用于 Fe XV 离子的能级结构和 E1 跃迁性质的计算。
英文摘要
Grasp package is based on the relativistic configuration interaction in which accurate calculations, accounting for valence, valence-valence, core-valence, core, and core-core electron correlations, often rely on massive CSF expansions. This paper presents further development of the method based on the second-order perturbation theory for finding the most important CSFs that have the greatest influence on the core-valence, core, and core-core correlations. This method is based on a combination of the relativistic configuration interaction method and the stationary second-order Rayleigh-Schrödinger many-body perturbation theory in an irreducible tensorial form [G. Gaigalas, P. Rynkun, L. Kitovienė, Second-Order Rayleigh-Schrödinger Perturbation Theory for the Grasp2018 Package: Core-Valence Correlations, Lithuanian Journal of Physics, 64, No. 1, 20-39 (2024) (https://doi.org/10.3952/physics.2024.64.1.3) and G. Gaigalas, P. Rynkun, L. Kitovienė, Second-Order Rayleigh-Schrödinger Perturbation Theory for the Grasp2018 Package: Core Correlations, Lithuanian Journal of Physics, 64, No. 2, 73-81 (2024) (https://doi.org/10.3952/physics.2024.64.2.1)]. In this extension, the perturbation theory accounts for electron core-valence, core, and core-core correlations where an atom or ion has any number of valence electrons for calculation of energy spectra and other properties. Meanwhile the rest of the correlations are accounted for in a traditional way. This allows a significant reduction of the space of the configuration state function for complex atoms and ions. We also demonstrate how this method works for calculations of the energy structure and E1 transition properties of Fe XV ion.
Journal refLithuanian Journal of Physics, 64, No. 3, 139-161 (2024)
DOI：10.3952/physics.2024.64.3.1
