Communication: Ionization potentials in the limit of large atomic number.
Communication: Ionization potentials in the limit of large atomic number.
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通讯：大原子序数极限内的电离势。
DOI：
10.1063/1.3522767
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发表时间：
2010
期刊：
影响因子：
--
通讯作者：
K. Burke
中科院分区：
文献类型：
--
作者：
L. Constantin;John C. Snyder;J. Perdew;K. Burke
通过在Kohn-Sham密度泛函理论中推断具有多达3000个电子的非相对论性原子及其离子的能量，我们发现电离势仍然是有限的，并且在元素周期表的一排中增加，即使Z→∞。在这个极限下，交换贡献的局部密度近似值变得更加精确（甚至精确）。扩展的托马斯-费米理论符合电离势和密度变化的壳层平均。
By extrapolating the energies of nonrelativistic atoms and their ions with up to 3000 electrons within Kohn-Sham density functional theory, we find that the ionization potential remains finite and increases across a row of the periodic table, even as Z → ∞. The local density approximation for the exchange contribution becomes more accurate (or even exact) in this limit. Extended Thomas-Fermi theory matches the shell average of both the ionization potential and density change.