GRASP2018软件包的二阶Rayleigh-Schrödinger微扰理论：芯区关联
Second-Order Rayleigh-Schrödinger Perturbation Theory for the GRASP2018 Package: Core Correlations
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中文总结 AI 辅助
本文扩展了GRASP2018软件包的二阶Rayleigh-Schrödinger微扰理论，使其同时处理芯-价和芯区关联，显著缩减复杂原子和离子的组态空间，并演示了在Fe XV离子能级计算中的应用。
中文摘要 AI 辅助
本文介绍了G. Gaigalas、P. Rynkun和L. Kitovienė在《立陶宛物理杂志》64卷第1期20-39页（2024年）发表的《GRASP2018软件包的二阶Rayleigh-Schrödinger微扰理论：芯-价关联》（https://doi.org/10.3952/physics.2024.64.1.3）方法的进一步发展。该方法基于相对论组态相互作用方法与不可约张量形式下的定态二阶Rayleigh-Schrödinger多体微扰理论的结合。在此扩展中，当原子或离子具有任意数量的价电子时，微扰理论同时考虑电子芯-价关联和芯区关联，而相对论组态相互作用则处理其余关联。这使得对于复杂原子和离子，组态态函数空间得以显著缩减。我们还演示了该方法如何用于Fe XV离子的能级结构计算。
英文摘要
The paper presents a further development of the method G. Gaigalas, P. Rynkun, L. Kitovienė, Second-Order of Rayleigh-Schrödinger Perturbation Theory for the {\sc Grasp}2018 Package: Core-Valence Correlations, {\em Lithuanian Journal of Physics}, 64, No. 1, 20-39 (2024) (https://doi.org/10.3952/physics.2024.64.1.3), based on a combination of the relativistic configuration interaction method and on the stationary second-order Rayleigh-Schrödinger many-body perturbation theory in an irreducible tensorial form. In this extension the perturbation theory accounts for both electron core-valence and core correlations when an atom or ion has any number of valence electrons meanwhile relativistic configuration interaction accounts for the rest of correlations. 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 energy structure calculation of Fe XV ion.
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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