Martín-Blas T, García-Aldea David, Alvarellos J E
Departamento de Ciencias Basicas, E.U.I.T. Forestal, Universidad Politecnica de Madrid, Ciudad Universitaria, E-28040 Madrid, Spain.
J Chem Phys. 2009 Jan 21;130(3):034101. doi: 10.1063/1.3056459.
In this work we present a study of the kinetic energy density of an arbitrary number of noninteracting fermions confined in a Coulombic potential. We present the results for the total kinetic energy and the kinetic energy density using three simple but representative functionals: Thomas-Fermi, von Weizsaker, and the second order gradient expansion approximation. In order to assess their quality, the deviation of the kinetic energy density of every functional is measured through a parameter that reflects the quality of the functionals in a better way than their relative errors (for that reason, we call it quality factor). Trying to understand the performance of the different functionals we study degenerate states with the same energy but different angular momenta and densities. Therefore, the functionals' ability to capture the effects of each density corresponding to the different angular momenta is discussed, as well as the trends of these contributions.
在这项工作中,我们对限制在库仑势中的任意数量的非相互作用费米子的动能密度进行了研究。我们使用三种简单但具有代表性的泛函给出了总动能和动能密度的结果:托马斯 - 费米泛函、冯·魏茨泽克泛函和二阶梯度展开近似。为了评估它们的质量,通过一个参数来衡量每个泛函的动能密度偏差,该参数比相对误差能更好地反映泛函的质量(因此,我们称其为品质因数)。为了理解不同泛函的性能,我们研究具有相同能量但不同角动量和密度的简并态。因此,讨论了泛函捕捉与不同角动量相对应的每种密度效应的能力,以及这些贡献的趋势。