ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
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DOI：
10.1063/1.4952647
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发表时间：
2016-06-07
影响因子：
4.4
通讯作者：
Head-Gordon, Martin
中科院分区：
文献类型：
--
作者：
Mardirossian, Narbe;Head-Gordon, Martin
提出了一种具有VV10非局部相关的组合优化、距离分离的混合元gga密度泛函。最终的12参数函数形式是从大约10 x 10(9)个候选拟合中选择的，这些拟合在870个数据点的训练集上进行训练，并在2964个数据点的主测试集上进行测试。得到的密度泛函omega B97M-V在1152个数据点的二级测试集上进一步测试可转移性。为了进行比较，omega B97M-V与11个领先的密度函数进行了基准测试，包括M06-2X， omega B97X-D, M08-HX, M11, omega M05-D， omega B97X-V和MN15。令人鼓舞的是，omega B97M-V在近5000个数据点上的总体性能明显超过了所有测试的密度函数。为了方便omega B97M-V的使用，对其基集依赖性和积分网格灵敏度进行了全面评估，并提出了兼顾效率和准确性的建议。AIP出版社出版。
A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation is presented. The final 12-parameter functional form is selected from approximately 10 x 10(9) candidate fits that are trained on a training set of 870 data points and tested on a primary test set of 2964 data points. The resulting density functional, omega B97M-V, is further tested for transferability on a secondary test set of 1152 data points. For comparison, omega B97M-V is benchmarked against 11 leading density functionals including M06-2X, omega B97X-D, M08-HX, M11, omega M05-D, omega B97X-V, and MN15. Encouragingly, the overall performance of omega B97M-V on nearly 5000 data points clearly surpasses that of all of the tested density functionals. In order to facilitate the use of omega B97M-V, its basis set dependence and integration grid sensitivity are thoroughly assessed, and recommendations that take into account both efficiency and accuracy are provided. Published by AIP Publishing.