一维相互作用电子模型系统的精确配分势
Exact partition potential for model systems of interacting electrons in 1-D
摘要：
我们发现的1-D系统的相互作用的电子设计模型双原子分子的数值精确的分区潜力。在整数碎片占领，动力学贡献的分区潜力开发尖锐的功能，在核间区域，几乎取消相应的功能的交换相关。它们发生在与潜在的分子Kohn-Sham势的众所周知的特征相一致的位置。对于非整数片段的职业，我们证明了片段Kohn-Sham间隙决定的动力学部分的分区潜力。我们的研究结果突出了非加性非相互作用的动能和交换相关能量近似的密度嵌入方法在大的核间分离和非加性非相互作用的动能近似的重要性，在所有的分离。
英文摘要：
We find the numerically exact partition potential for 1-D systems of interacting electrons designed to model diatomic molecules. At integer fragment occupations, the kinetic contribution to the partition potential develops sharp features in the internuclear region that nearly cancel corresponding features of exchange-correlation. They occur at locations that coincide with those of well-known features of the underlying molecular Kohn-Sham potential. For non-integer fragment occupations, we demonstrate that the fragment Kohn-Sham gaps determine the kinetic part of the partition potential. Our results highlight the importance of non-additive noninteracting kinetic and exchange-correlation energy approximations in density-embedding methods at large internuclear separations and the importance of non-additive noninteracting kinetic energy approximations at all separations.
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