Exchange energy density of an atom as a functional of the electron density
Exchange energy density of an atom as a functional of the electron density
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原子交换能量密度作为电子密度的函数
DOI：
10.1063/1.1388047
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发表时间：
2001
影响因子：
4.4
通讯作者：
Jianmin Tao
中科院分区：
文献类型：
--
作者：
Jianmin Tao
根据交换空穴的密度矩阵展开式，使用 Becke 的不均匀性参数 QB 构建了传统定义的原子交换能量密度的电子密度泛函。所提出的函数（能量密度元广义梯度近似或 EDMGGA）具有以下属性：（i）交换能量密度 exEDMGGA(r) 具有正确的核尖点和密度尾部行为。 (ii) 相应的交换势 δEx[n]/δn(r) 在核附近是有限的，并在尾部渐近衰减为 -k/r。数值结果表明，我们的泛函产生的原子总交换能的精度与 Becke 广泛使用的泛函 B88 大致相同，但显着改进了交换能量密度的局部描述。在一个附录中，通过引入一般坐标变换，我们表明传统定义的交换能量密度的渐近行为取决于坐标变换的选择和......
An electron-density functional for the conventionally defined exchange energy density of an atom is constructed using Becke’s inhomogeneity parameter QB based on the density matrix expansion of the exchange hole. The proposed functional (the energy density meta-generalized gradient approximation or EDMGGA) has the following properties: (i) The exchange energy density exEDMGGA(r) has correct nuclear cusp and density-tail behaviors. (ii) The corresponding exchange potential δEx[n]/δn(r) is finite near the nucleus and decays asymptotically as −k/r in the tail. Numerical results show that our functional yields total exchange energies for atoms with about the same accuracy as Becke’s widely used functional B88, but significantly improves the local description of the exchange energy density. In one Appendix, by introducing a general coordinate transformation, we show that the asymptotic behavior of the conventionally defined exchange energy density depends upon the choice of the coordinate transformation and th...