绝热联络近似泛函的尺寸一致性恢复
Restoring size consistency of approximate functionals constructed from the adiabatic connection
摘要：
通过对密度泛函理论的绝热联系（AC）被积函数进行非线性建模而得到的近似交换相关泛函具有许多吸引人的特点，几乎不含参数，满足不同的精确性质，但它们也有一个根本的缺陷：它们违反了对计算分子体系相互作用能至关重要的尺寸一致性条件。我们表明，在AC为基础的泛函的大小一致性可以恢复在一个非常简单的方式，在没有额外的计算成本。一个大的基准分子相互作用能的结果表明，泛函的基础上的相互作用强度插值近似显着更准确的二阶微扰理论。
英文摘要：
Approximate exchange-correlation functionals built by modeling in a non-linear way the adiabatic connection (AC) integrand of density functional theory have many attractive features, being virtually parameters-free and satisfying different exact properties, but they also have a fundamental flaw: they violate the size-consistency condition, crucial to evaluate interaction energies of molecular systems. We show that size consistency in the AC-based functionals can be restored in a very simple way at no extra computational cost. Results on a large set of benchmark molecular interaction energies show that functionals based on the interaction strength interpolation approximations are significantly more accurate than the second-order perturbation theory.
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