从能量导数间断性导出交换关联势中原子间台阶高度的精确表达式
Exact expressions for the height of the interatomic step in the exchange-correlation potential from the derivative discontinuity of the energy
摘要：
密度泛函理论的交换相关（xc）能量的流行近似不产生空间的“步骤”的结构，在精确的xc潜力，这是必要的描述解离和电子激发的Kohn-Sham（KS）系统。通过不连续的导数的xc能量作为电子数的函数，我推导出精确的解析表达式的KS单粒子能量的高度之间的各种开放和封闭壳层原子拉伸分子的xc潜力。
英文摘要：
Popular approximations to the exchange-correlation (xc) energy of density functional theory do not yield the spatial `step' structures in the exact xc potential which are necessary to describe dissociation and electron excitation with the Kohn-Sham (KS) system. Via the discontinuity in the derivative of the xc energy as a function of electron number I derive exact analytic expressions in terms of the KS single-particle energies for the height of the step in the xc potential between a variety of open- and closed-shell atoms within stretched molecules.
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