论文标题
开放壳系统的动能密度：新技术的分析和开发
Kinetic energy density for open-shell systems: Analysis and development of a novel technique
论文作者
论文摘要
对近似但准确的动能密度功能的追求对于轨道无密度功能理论的发展至关重要。虽然较早提出了封闭系统的配方，但我们表明它不能天真地扩展到开放壳原子。在本工作中，我们研究了临时配方通过扩展用于封闭壳系统的方法来计算开放壳原子的动能密度的功效。我们还分析了来自两个先前设计的增强因子的保利电势的自旋依赖性特征。此外，我们提出了一种替代但精确的方法来系统地计算任意自旋多重性原子的动能密度。
The quest for an approximate yet accurate kinetic energy density functional is central to the development of orbital-free density functional theory. While a recipe for closed-shell systems has been proposed earlier, we have shown that it cannot be naïvely extended to open-shell atoms. In this present work, we investigated the efficacy of an ad-hoc recipe to compute the kinetic energy densities for open-shell atoms by extending the methodology used for closed-shell systems. We have also analyzed the spin-dependent features of Pauli potentials derived from two previously devised enhancement factors. Further, we have proposed an alternate but exact methodology to systematically compute the kinetic energy density for atoms of arbitrary spin multiplicity.
