Grasp2018 软件包的二阶 Rayleigh-Schrödinger 微扰理论：价-价关联
Second-Order Rayleigh-Schrödinger Perturbation Theory for the Grasp2018 Package: Valence-Valence Correlations
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中文总结 AI 辅助
本文扩展了基于二阶 Rayleigh-Schrödinger 微扰理论的方法，以识别对价-价关联最重要的 CSF，从而显著减少复杂原子和离子的 CSF 数量，并以 Se~III 离子为例展示了应用。
中文摘要 AI 辅助
电子关联的精确描述仍然是原子计算中的一项重大挑战。为了进行精确计算，有必要考虑各种类型的电子关联，这通常会导致庞大的 CSF（组态态函数）展开。本工作介绍了基于二阶微扰理论的方法的进一步发展，以识别对芯-价、芯、芯-芯和价-价关联影响最大的最重要 CSF。该方法基于相对论组态相互作用方法与不可约张量形式的定态二阶 Rayleigh-Schrödinger 多体微扰理论的结合 [G. Gaigalas, P. Rynkun, L. Kitovienė, Lithuanian Journal of Physics, 64, No. 1, 20-39 (2024) (https://doi.org/10.3952/physics.2024.64.1.3), G. Gaigalas, P. Rynkun, L. Kitovienė, Lithuanian Journal of Physics, 64, No. 2, 73-81 (2024) (https://doi.org/10.3952/physics.2024.64.2.1) 和 G. Gaigalas, P. Rynkun, L. Kitovienė, Lithuanian Journal of Physics, 64, No. 3, 139-161 (2024) (https://doi.org/10.3952/physics.2024.64.3.1)]。该方法被扩展以额外包含价-价电子关联。它可应用于具有任意数量价电子的原子或离子，用于计算能谱和其他性质。同时，根据微扰理论无法包含的关联以常规方式处理。所开发方法的使用允许显著减少 CSF，特别是对于复杂原子和离子。作为其应用的一个例子，给出了 Se~III 离子能结构的原子计算。
英文摘要
The accurate description of electron correlations remains a major challenge in atomic calculations. In order to perform accurate calculations, it is necessary to consider the various types of electron correlations what often leads to extensive CSF expansions. This work presents further development of the method based on the second-order perturbation theory to identify the most significant CSFs that have the greatest influence on core-valence, core, core-core and valence-valence 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, Lithuanian Journal of Physics, 64, No. 1, 20-39 (2024) (https://doi.org/10.3952/physics.2024.64.1.3), G. Gaigalas, P. Rynkun, L. Kitovienė, Lithuanian Journal of Physics, 64, No. 2, 73-81 (2024) (https://doi.org/10.3952/physics.2024.64.2.1) and G. Gaigalas, P. Rynkun, L. Kitovienė, Lithuanian Journal of Physics, 64, No. 3, 139-161 (2024) (https://doi.org/10.3952/physics.2024.64.3.1)]. The method is extended to include additionally valence-valence electron correlations. It can be applied for an atom or ion with any number of valence electrons for calculation of energy spectra and other properties. Meanwhile, the correlations which can not be included according to perturbation theory are accounted for in a regular way. The use of the developed method allows a significant reduction of CSFs especially for complex atoms and ions. As an example of its application, the atomic calculations of the energy structure for Se~III ion are presented.
发表机构
- Institute of Theoretical Physics and Astronomy, Vilnius University（维尔纽斯大学理论与天体物理研究所）
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