一阶梯度修正下的B-Fermi动能泛函的局域行为
Local Behavior of the First-Order Gradient Correction to the Thomas-Fermi Kinetic Energy Functional
摘要：
由Haq、Chattaraj和Deb（Chem. Phys. Lett. Vol.81，8031，1984）已经通过评估总动能和局部动能密度来研究。为了测试动能密度，我们通过品质因数来评估其与精确结果的偏差，质量因子是一个比其相对误差更好地反映泛函质量的参数。该研究是在两个不同的系统上进行的：轻原子（Z=18）和限制在库仑型势中的费米子的非相互作用模型。结果表明，这种近似比一般的广义梯度近似半局部动力学密度泛函具有很低的相对误差和更好的局部性质。
英文摘要：
The first order gradient correction to the Thomas-Fermi functional, proposed by Haq, Chattaraj and Deb (Chem. Phys. Lett. vol. 81, 8031, 1984) has been studied by evaluating both the total kinetic energy and the local kinetic energy density. For testing the kinetic energy density we evaluate its deviation from an exact result through a quality factor, a parameter that reflects the quality of the functionals in a better way than their relative errors. The study is performed on two different systems: light atoms (up to Z=18) and a noninteracting model of fermions confined in a Coulombic-type potential. It is found than this approximation gives very low relative errors and a better local behavior than any of the usual generalized gradient approximation semilocal kinetic density functionals.
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