B88交换泛函的非经验“推导”
Non-empirical 'derivation' of B88 exchange functional
摘要：
B88交换能量密度泛函（由Becke在1988年创建）是当今最流行的密度泛函B3 LYP的重要组成部分。B88包含一个经验参数，该参数被拟合为稀有气体原子的Hartree-Fock交换能。我们展示了如何在一个非常具体的方法下交换近似变得相对精确，但通常的梯度展开不会。可以通过广义梯度近似来捕获主要校正，从而产生B88中的参数的非经验推导。
英文摘要：
The B88 exchange energy density functional (created by Becke in 1988) is a crucial part of the most popular density functional in use today, B3LYP. B88 contains one empirical parameter which was fitted to Hartree-Fock exchange energies for the noble gas atoms. We show how local approximations to exchange become relatively exact under a very specific approach to the limit of large numbers, but that the usual gradient expansion does not. The leading corrections can be captured by generalized gradient approximations, producing a non-empirical derivation of the parameter in B88.
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