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首页> 外文期刊>The Journal of Chemical Physics >Kinetic energy density study of some representative semilocal kinetic energy functionals
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Kinetic energy density study of some representative semilocal kinetic energy functionals

机译:一些代表性的半局部动能泛函的动能密度研究

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摘要

There is a number of explicit kinetic energy density functionals for noninteracting 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 us 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 but one of the functionals, we have found that their success in the evaluation of the total kinetic energy is due to global error cancellations, whereas the local behavior of their kinetic energy density becomes worse than that corresponding to the Thomas-Fermi functional.
机译:对于非相互作用的电子系统,有许多明确的动能密度泛函,是根据电子密度及其导数获得的。这些半局部功能已在文献中广泛使用。在这项工作中,我们对这些半局部功能的动能密度进行了比较研究,强调了局部行为对评估功能质量的重要性。我们提出了一个质量因数,该因数可以测量基于轨道的动能密度分布与近似值之间的局部差异,从而使我们能够确保使用这些半局部功能的总动能的良好结果是否归因于其正确的局部性能或取消错误。我们。还包括来自电子密度的拉普拉斯算子的贡献,以与无限的动能密度集协同工作。对于除一种功能以外的所有功能,我们发现它们在总动能评估中的成功归因于整体误差抵消,而其动能密度的局部行为变得比对应于Thomas-Fermi功能的行为差。

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