Non-empirical derivation of the parameter in the B88 exchange functional
Non-empirical derivation of the parameter in the B88 exchange functional
复制标题
DOI：
10.1139/v09-095
复制
发表时间：
2009-10-01
影响因子：
1.1
通讯作者：
Burke, Kieron
中科院分区：
文献类型：
--
作者：
Elliott, Peter;Burke, Kieron
B88交换能量密度泛函（Becke于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，交换的局部近似变得相对精确，但通常的梯度展开并不如此。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。
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 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.