Assessment of a long-range corrected hybrid functional
Assessment of a long-range corrected hybrid functional
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DOI：
10.1063/1.2409292
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发表时间：
2006-12-21
影响因子：
4.4
通讯作者：
Scuseria, Gustavo E.
中科院分区：
文献类型：
--
作者：
Vydrov, Oleg A.;Scuseria, Gustavo E.
通常的近似交换相关泛函存在自相互作用误差，其结果是相应的势函数具有不正确的渐近行为。精确的渐近线可以通过在交换分量中引入距离分离并用Hartree-Fock对应物代替近似交换的长距离部分来实现。作者表明，这种远程校正与Perdew-Burke-Ernzerhof（PBE）交换泛函的短程变体相结合效果特别好。这种远程校正的混合物，这里表示为LC-ω PBE，对于广泛的分子性质，如热化学，化学反应的势垒高度，键长，以及最值得注意的是，涉及远程电荷转移的过程的描述是非常准确的。(c)2006年，美国物理学会。
Common approximate exchange-correlation functionals suffer from self-interaction error, and as a result, their corresponding potentials have incorrect asymptotic behavior. The exact asymptote can be imposed by introducing range separation into the exchange component and replacing the long-range portion of the approximate exchange by the Hartree-Fock counterpart. The authors show that this long-range correction works particularly well in combination with the short-range variant of the Perdew-Burke-Ernzerhof (PBE) exchange functional. This long-range-corrected hybrid, here denoted LC-omega PBE, is remarkably accurate for a broad range of molecular properties, such as thermochemistry, barrier heights of chemical reactions, bond lengths, and most notably, description of processes involving long-range charge transfer. (c) 2006 American Institute of Physics.