Simulation of delocalized exchange by local density functionals
Simulation of delocalized exchange by local density functionals
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DOI：
10.1063/1.480951
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发表时间：
2000-03-01
影响因子：
4.4
通讯作者：
Becke, AD
中科院分区：
文献类型：
--
作者：
Becke, AD
分子中的交换孔可以在几个中心上离域，从而使局部密度泛函对它们的近似产生疑问。这项工作介绍了一个简单的模型，该模型通过与动能密度相关的局部变量来检测分子中的离域。导出了一个局部交换泛函，该泛函以较低的误差再现了分子的精确交换原子化能。这对于简化包含精确计算交换项的“混合”密度泛函理论具有重要意义。(C) 2000年美国物理研究所。[s0021 - 9606(00) 30209 - 4]。
Exchange holes in molecules can be delocalized over several centers, thus throwing into question their approximation by local density functionals. This work introduces a simple model which detects delocalization in molecules through a local variable related to kinetic energy density. A local exchange functional is derived that reproduces exact-exchange atomization energies of molecules with relatively low error. This has important implications for the simplification of "hybrid" density-functional theories which contain an exactly computed exchange term. (C) 2000 American Institute of Physics. [S0021-9606(00)30209-4].