Bahmann Hilke, Ernzerhof Matthias
Institut für Anorganische Chemie, Universität Würzburg, Am Hubland D-97074 Würzburg, Germany.
J Chem Phys. 2008 Jun 21;128(23):234104. doi: 10.1063/1.2937447.
The Perdew-Burke-Ernzerhof (PBE) approximation to the exchange-correlation energy is employed as reference point for the construction of an angle-averaged exchange-correlation hole. First, we develop a new model for the PBE exchange hole. In contrast to the previous model [Ernzerhof and Perdew, J. Chem. Phys. 109, 3313 (1998)], it contains an atomic exchange hole, similar to the Becke-Roussel model [Becke and Roussel, Phys. Rev. A 39, 3761 (1989)]. A correlation factor, i.e., a function multiplying the exchange hole, is proposed that turns the exchange into an exchange-correlation hole. The correlation factor has a simple form and is determined through a number of known conditions that should be satisfied by a generalized-gradient exchange-correlation hole.
采用佩德韦-伯克-恩泽尔霍夫（PBE）交换关联能近似作为构建角度平均交换关联空穴的参考点。首先，我们开发了一种新的PBE交换空穴模型。与之前的模型[恩泽尔霍夫和佩德韦，《化学物理杂志》109, 3313 (1998)]不同，它包含一个原子交换空穴，类似于贝克-鲁塞尔模型[贝克和鲁塞尔，《物理评论A》39, 3761 (1989)]。提出了一个关联因子，即一个乘以交换空穴的函数，它将交换转化为交换关联空穴。该关联因子具有简单的形式，并通过广义梯度交换关联空穴应满足的一些已知条件来确定。
