发表机构
Institute of Theoretical Physics and Astronomy, Faculty of Physics, Vilnius University（维尔纽斯大学物理学院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
将二阶微扰理论扩展到包含由三粒子Feynman图描述的价-价关联，开发了相应的自旋-角计算程序，并应用于Se III的原子能量结构计算。
AI 中文摘要
基于二阶微扰理论来识别各种关联中最重要的组态态函数的方法被扩展到包含价-价关联，这些关联由三粒子Feynman图描述。本工作提出的扩展补充了G. Gaigalas、P. Rynkun和L. Kitovienė在先前一系列论文中发展的芯-价、芯、芯-芯和价-价关联。由于这些价-价关联由三粒子Feynman图描述，为了计算该图的自旋-角部分，对Grasp程序库librang进行了额外的开发。作为所开发方法的应用实例，给出了Se III能量结构的原子计算。在本工作中，该方法还用于选择最显著的组态态函数，并利用该基组求解自洽场方程。
英文摘要
The method based on the second-order perturbation theory to identify the most important configuration state functions of the various correlations is extended to include valence-valence correlations, which are described by the three-particle Feynman diagram. The extension presented in this work complements the core-valence, core, core-core, and valence-valence correlations which were developed in a series of previous papers by G. Gaigalas, P. Rynkun and L. Kitovienė. Whereas these valence-valence correlations are described by the three-particle Feynman diagram, additional developments to calculate the spin-angular parts of this diagram have been made to the program library librang of the Grasp. As an example of the application of the developed method, the atomic calculations of the energy structure for the Se III are presented. In the present work, this method was also used to select the most significant configuration state functions and to use this basis to solve the self-consistent field equations.
Journal refLithuanian Journal of Physics, 65, No. 2, 81-106 (2025)
DOI：10.3952/physics.2025.65.2.2
