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摘要翻译：
对于非相互作用电子系统，有许多显式的动能密度泛函是由电子密度及其导数得到的。这些半局部泛函在文献中得到了广泛的应用。在本工作中，我们对这些半局部泛函的动能密度进行了比较研究，强调了局部行为对评价泛函质量的重要性。我们提出了一个品质因数来度量通常的基于轨道的动能密度分布和近似的动能密度分布之间的局部差异，从而确保用这些半局部泛函得到的总动能的良好结果是由于它们正确的局部性能还是由于误差抵消。我们也包括了来自电子密度的拉普拉斯，在无穷大的动能密度下工作的贡献。对于除一个外的所有泛函，我们发现它们在总动能的计算中的成功是由于全局误差抵消，而它们的动能密度的局部行为比对应于Thomas-Fermi泛函的要差。
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英文标题：
《Kinetic Energy Density Study of Some Representative Semilocal Kinetic
Energy Functionals》
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作者：
David Garcia-Aldea and J. E. Alvarellos
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最新提交年份：
2007
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分类信息：
一级分类：Physics 物理学
二级分类：Other Condensed Matter 其他凝聚态物质
分类描述：Work in condensed matter that does not fit into the other cond-mat classifications
在不适合其他cond-mat分类的凝聚态物质中工作
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一级分类：Physics 物理学
二级分类：Statistical Mechanics 统计力学
分类描述：Phase transitions, thermodynamics, field theory, non-equilibrium phenomena, renormalization group and scaling, integrable models, turbulence
相变，热力学，场论，非平衡现象，重整化群和标度，可积模型，湍流
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英文摘要：
There is a number of explicit kinetic energy density functionals for non-interacting electron systems that are obtained in terms of the electron density and its derivatives. These semilocal functionals have been widely used in the literature. In this work we present a comparative study of the kinetic energy density of these semilocal functionals, stressing the importance of the local behavior to assess the quality of the functionals. We propose a quality factor that measures the local differences between the usual orbital-based kinetic energy density distributions and the approximated ones, allowing to ensure if the good results obtained for the total kinetic energies with these semilocal functionals are due to their correct local performance or to error cancellations. We have also included contributions coming from the laplacian of the electron density to work with an infinite set of kinetic energy densities. For all the functionals but one we have found that their success in the evaluation of the total kinetic energy are due to global error cancellations, whereas the local behavior of their kinetic energy density becomes worse than that corresponding to the Thomas-Fermi functional.
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PDF链接：
https://arxiv.org/pdf/707.4091
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