自旋相关定域Hartree-Fock密度泛函方法精确处理闭壳层原子的内壳层激发
Spin-dependent localized Hartree-Fock density-functional approach for the accurate treatment of inner-shell excitation of close-shell atoms
摘要：
提出了一种自旋相关的局域Hartree-Fock（SLHF）密度泛函方法，用于处理原子系统的内壳层激发态计算。在该方法中，电子组态中的电子自旋轨道首先通过求解具有SLHF交换势的Kohn-Sham（KS）方程得到。然后利用这些电子自旋轨道计算了电子组态的单斯莱特行列式能量。最后，内壳层激发态的多重态能量的计算是由涉及的电子组态的单斯莱特行列式能量的斯莱特的对角和规则。用该方法计算了Be、B^+、Ne和Mg等闭壳层原子系统的内壳层激发态的总能量和激发能。通过引入Perdew和Wang（PW）或Lee，Yang和Parr（LYP）的关联势和能量泛函，计算中考虑了关联效应。与PW和LYP能量泛函的计算结果是在整体上很好的协议彼此之间，也与现有的实验和其他从头计算的理论数据。此外，我们提出了一些新的结果，高激发内壳层状态。
英文摘要：
We present a spin-dependent localized Hartree-Fock (SLHF) density-functional approach for the treatment of the inner-shell excited-state calculation of atomic systems. In this approach, the electron spin-orbitals in an electronic configuration are obtained first by solving Kohn-Sham (KS) equation with SLHF exchange potential. Then a single-Slater-determinant energy of the electronic configuration is calculated by using these electron spin-orbitals. Finally, a multiplet energy of an inner-shell excited state is evaluated from the single-Slater-determinant energies of the electronic configurations involved in terms of Slater's diagonal sum rule. This procedure has been used to calculate the total and excitation energies of inner-shell excited states of close-shell atomic systems: Be, B^+, Ne, and Mg. The correlation effect is taken into account by incorporating the correlation potentials and energy functionals of Perdew and Wang's (PW) or Lee, Yang, and Parr's (LYP) into calculation. The calculated results with the PW and LYP energy functionals are in overall good agreement with each other and also with available experimental and other ab initio theoretical data. In addition, we present some new results for highly excited inner-shell states.
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