无限拉伸氢分子的精确交换关联泛函
Exact Exchange-Correlation Functional for the Infinitely Stretched Hydrogen Molecule
摘要：
无限拉伸（离解）氢分子的交换关联空穴密度可由其精确的波函数转换成封闭的解析形式。这允许获得一个明确的交换相关能量功能的电子密度，允许其功能的推导，以产生相应的Kohh-Sham有效交换相关电位。我们证明了该交换关联泛函对离解氢分子是精确的，正确地给出了离解能，其相应的交换关联势具有正确的$-1/r$渐近行为.
英文摘要：
The exchange-correlation hole density of the infinitely stretched (dissociated) hydrogen molecule can be cast into a closed analytical form by using its exact wave function. This permits to obtain an explicit exchange-correlation energy functional of the electron density which allows for its functional derivation to yield the corresponding Kohh-Sham effective exchange-correlation potential. We have shown that this exchange-correlation functional is exact for the dissociated hydrogen molecule, yields its dissociation energy correctly, and its corresponding exchange-correlation potential has the correct $-1/r$ asymptotic behavior.
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