AI 中文总结
本文提出将 RCI 与二阶 Rayleigh-Schrödinger 多体微扰理论结合，以处理芯-价关联，显著缩减复杂原子和离子的 CSF 空间，并在 Cl III 元素上验证了该方法。
AI 中文摘要
广义相对论原子结构软件包 [{\sc Grasp}2018, C. Froese Fischer, G. Gaigalas, P. Jönsson, J. Bieroń, Comput. Phys. Commun. (2019), DOI: https://doi.org/10.1016/j.cpc.2018.10.032 ] 基于多组态 Dirac-Hartree-Fock 和相对论组态相互作用（RCI）方法进行能量结构计算。程序中使用的原子态函数由一组组态态函数（CSFs）构建。在 RCI 中，通过 CSFs 的展开显式包含了价-价、芯-价和芯-芯关联。我们提出将 RCI 与不可约张量形式的平稳二阶 Rayleigh-Schrödinger 多体微扰理论相结合，以处理当原子或离子具有任意数量价电子时的电子芯-价关联。这种新开发的方法提供了两种使用方式，可显著减少复杂原子和离子的 CSF 空间。我们还演示了该方法及程序在 Cl III 元素能量结构计算中的应用。
英文摘要
The General Relativistic Atomic Structure package [{\sc Grasp}2018, C. Froese Fischer, G. Gaigalas, P. Jönsson, J. Bieroń, Comput. Phys. Commun. (2019), DOI: 10.1016/j.cpc.2018.10.032], is based on multiconfiguration Dirac-Hartree-Fock and relativistic configuration interaction (RCI) methods for energy structure calculations. Atomic state function used in the program is built from the set of configuration state functions (CSFs). The valence-valence, core-valence and core-core correlations are explicitly included through expansions over CSFs in RCI. We present a combination of RCI and the stationary second-order Rayleigh-Schrödinger many-body perturbation theory in irreducible tensorial form to account for electron core-valence correlations when an atom or ion has any number of valence electrons. This newly developed method, which offers two ways of use, allows a significant reduction of the CSF space for complex atoms and ions. We also demonstrate how the method and program works for energy structure calculation of Cl III element.
Journal refLithuanian Journal of Physics, 64, No. 1, 20-39 (2024)
DOI：10.3952/physics.2024.64.1.3
