Statistical atomic models with piecewise exponentially decaying electron densities
Statistical atomic models with piecewise exponentially decaying electron densities
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具有分段指数衰减电子密度的统计原子模型
DOI：
10.1103/physreva.16.891
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发表时间：
1977
影响因子：
2.9
通讯作者：
R. Parr
中科院分区：
文献类型：
--
作者：
Wen;R. Parr
假设原子基态的电子密度随离原子核的距离呈指数递减，则通过对Thomas-Fermi、Thomas-Fermi- dirac和Thomas-Fermi- dirac的密度泛函进行非均匀性校正，可以得到具有壳层结构的能量和电子密度的优化值。非均匀性修正是原来Weizsacker修正的九分之一。给出了所有第一行原子和选定的第二行原子的数值结果，并与其他方法的结果进行了比较。
If it is assumed that the electron density of an atom in its ground state is piecewise exponentially decreasing as a function of the distance from the nucleus, then it is shown that much improved values for the energy, and electron densities exhibiting shell structure, are obtained from optimization of the density functionals of Thomas-Fermi, Thomas-Fermi-Dirac, and Thomas-Fermi-Dirac with inhomogeneity correction. An inhomogeneity correction which is one-ninth of the original Weizsacker correction is favored. Numerical results are presented for all first-row atoms and selected second-row atoms, and comparisons are made with results of other methods.