3d过渡金属原子多重态的OPM势分析
Analysis of OPM potentials for multiplet states of 3d transition metal atoms
摘要：
采用优化有效势方法（OPM）计算了3d $^n$过渡金属原子的多重态能量，其中能量泛函对轨道波函数的轨道依赖关系为单组态HF形式.我们发现，计算的OPM交换势可以由以下两种形式表示。首先，多重态的OPM交换势之间的差可以近似为由Slater积分$F^2({\rm 3d,3d})$和$F^4({\rm 3d,3d})$导出的位形的平均能量的线性组合。其次，有机磷交换势可以表示为单个决定因子的有机磷交换势的线性组合。
英文摘要：
We apply the optimized effective potential method (OPM) to the multiplet energies of the 3d$^n$ transition metal atoms, where the orbital dependence of the energy functional with respect to orbital wave function is the single-configuration HF form. We find that the calculated OPM exchange potential can be represented by the following two forms. Firstly, the difference between OPM exchange potentials of the multiplet states can be approximated by the linear combination of the potentials derived from the Slater integrals $F^2({\rm 3d,3d})$ and $F^4({\rm 3d,3d})$ for the average energy of the configuration. Secondly, the OPM exchange potential can be expressed as the linear combination of the OPM exchange potentials of the single determinants.
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