Large-Scale Benchmark of Exchange-Correlation Functionals for the Determination of Electronic Band Gaps of Solids
Large-Scale Benchmark of Exchange-Correlation Functionals for the Determination of Electronic Band Gaps of Solids
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DOI：
10.1021/acs.jctc.9b00322
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发表时间：
2019-09-01
影响因子：
5.5
通讯作者：
Botti, Silvana
中科院分区：
文献类型：
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作者：
Borlido, Pedro;Aull, Thorsten;Botti, Silvana
我们编译了一个大的数据集，旨在为电子带隙的计算交换相关泛函的有效基准。该数据集包括472个电子材料的实验结构和带隙的信息，包括共价键，离子键和货车范德华键合固体的不同群体。我们用它来基准12泛函，从标准的本地和半本地泛函，通过元广义梯度近似，和几个杂交。我们包括了通用泛函，如Perdew-Burke-Ernzerhof近似，以及专门用于确定带隙的泛函。实验和理论的带隙的比较表明，修改后的贝克-约翰逊是目前最好的可用密度泛函，紧随其后的是海德-Scuseria-Ernzerhof筛选混合从2006年和高本地交换广义梯度近似。
We compile a large data set designed for the efficient benchmarking of exchange-correlation functionals for the calculation of electronic band gaps. The data set comprises information on the experimental structure and band gap of 472 nonmagnetic materials and includes a diverse group of covalent-, ionic-, and van der Waals-bonded solids. We used it to benchmark 12 functionals, ranging from standard local and semilocal functionals, passing through meta-generalized-gradient approximations, and several hybrids. We included both general purpose functionals, like the Perdew-Burke-Ernzerhof approximation, and functionals specifically crafted for the determination of band gaps. The comparison of experimental and theoretical band gaps shows that the modified Becke-Johnson is at the moment the best available density functional, closely followed by the Heyd-Scuseria-Ernzerhof screened hybrid from 2006 and the high-local-exchange generalized-gradient approximation.