A measure of electron localizability
A measure of electron localizability
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DOI：
10.1002/qua.10768
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发表时间：
2004-03-05
影响因子：
2.2
通讯作者：
Kohout, M
中科院分区：
文献类型：
--
作者：
Kohout, M
提出了一个同自旋电子对密度的泛函作为电子局域化的度量。这个泛函给出了在一个包含固定电荷的Ω区域中同自旋电子对的平均数。如果Ω中的固定电荷只来自一个电子，而其他所有相同自旋的电子都在Ω区域之外，则泛函等于零。因此，Ω中的电子运动的相关性以及因此电子的局域化性是高的。如果同自旋电子的运动变得不那么相关，更多的电子参与Ω中包含的固定电荷，则同自旋电子对的平均数量（泛函）增加。在Hartree-Fock近似中，所提出的定域性泛函的Taylor展开式可以与Becke和Edgecombe的电子定域函数相关联，而不需要对均匀电子气使用任意的参考。(C)2003 Wiley Periodicals，Inc.
A functional of the same-spin electron pair density is proposed as a measure of electron localizability. This functional yields the average number of same-spin electron pairs in a region Omega enclosing a fixed charge. The functional equals zero if the fixed charge in Omega originates from one electron only, with all other same-spin electrons outside the region Omega. Then, the correlation of the electronic motion in Omega and thus the localizability of an electron is high. If the motion of the same-spin electrons becomes less correlated, more electrons participate in the fixed charge contained in Omega, the average number of same-spin electron pairs (the functional) increases. In the Hartree-Fock approximation the Taylor expansion of the proposed localizability functional can be related to the electron localization function of Becke and Edgecombe without using an arbitrary reference to the uniform electron gas. (C) 2003 Wiley Periodicals, Inc.