Current-dependent extension of the Perdew-Burke-Ernzerhof exchange-correlation functional
Current-dependent extension of the Perdew-Burke-Ernzerhof exchange-correlation functional
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DOI：
10.1063/1.1634553
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发表时间：
2004-02-01
影响因子：
4.4
通讯作者：
Scuseria, GE
中科院分区：
文献类型：
--
作者：
Maximoff, SN;Ernzerhof, M;Scuseria, GE
除了电子密度及其梯度之外，还使用概率流密度作为交换相关泛函的构造中的变量。从Perdew-Burke-Ernzerhof广义梯度近似出发，利用精确条件构造了一个非经验交换泛函.将相关函数与交换函数相匹配，得到了相关性的电流依赖近似。所得到的功能是在一个简单的封闭形式。这种近似的应用程序，以开放的壳层原子消除了广义梯度近似观察到的正式简并态的人工能级分裂。(C)2004年，美国物理学会。
The probability current density is used in addition to the electron density and its gradient as a variable in the construction of an exchange-correlation functional. Starting from the Perdew-Burke-Ernzerhof generalized gradient approximation, we employ exact conditions to build a nonempirical exchange functional. Matching the correlation functional to that for exchange yields a current-dependent approximation for correlation. The resulting functional is given in a simple closed form. Application of this approximation to open shell atoms eliminates the artificial level splitting of formally degenerate states observed with generalized gradient approximations. (C) 2004 American Institute of Physics.