Doubly hybrid density functional for accurate description of thermochemistry, thermochemical kinetics and nonbonded interactions
Doubly hybrid density functional for accurate description of thermochemistry, thermochemical kinetics and nonbonded interactions
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DOI：
10.1080/0144235x.2010.542618
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发表时间：
2011-01
影响因子：
6.1
通讯作者：
Igor Ying Zhang;Xin Xu
中科院分区：
文献类型：
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作者：
Igor Ying Zhang;Xin Xu
在这篇综述中，我们总结了一些最近的进展，在发展和测试所谓的双杂化密度泛函（DHDFs）。DHDFs是新一代的泛函，它不仅在交换部分含有非定域轨道依赖成分，而且在相关部分还包含了未占据轨道的信息.我们讨论了三类DHDF的理论基础，并使用一些成熟的基准数据集，研究了它们在热化学，热化学动力学和非键相互作用的描述中的性能。
In this review, we summarised some recent advances in the development and test of the so-called doubly hybrid density functionals (DHDFs). DHDFs present a new generation of functionals, which not only have a non-local orbital-dependent component in the exchange part, but also incorporate the information of unoccupied orbitals in the correlation part. We discussed the theoretical bases of three classes of DHDFs and examined their performance in the description of thermochemistry, thermochemical kinetics and nonbonded interactions using some well-established benchmarking data sets.