Exchange-correlation functionals for band gaps of solids: benchmark, reparametrization and machine learning
Exchange-correlation functionals for band gaps of solids: benchmark, reparametrization and machine learning
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DOI：
10.1038/s41524-020-00360-0
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发表时间：
2020-07-10
影响因子：
9.7
通讯作者：
Botti, Silvana
中科院分区：
文献类型：
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作者：
Borlido, Pedro;Schmidt, Jonathan;Botti, Silvana
我们对交换相关泛函在固体电子带隙计算中的影响进行了大规模的密度泛函理论研究。首先，我们使用我们最近提出的大型材料数据集对21种不同的函数进行基准测试，特别关注元广义梯度族的近似值。将这些数据与我们之前工作中12个函数的结果相结合，我们可以详细分析每个近似的特征，并确定其优点和/或缺点。除了确认mBJ、HLE16和HSE06是最准确的带隙计算函数外，我们还揭示了其他几个有趣的函数，其中主要是局部Slater势近似、GGA AK13LDA和meta-GGA HLE17和TASK。我们还比较了这些不同近似的计算效率。根据这些数据，我们通过改变函数的内部参数来研究有前途的函数子集的改进潜力。所确定的最优参数产生了一组适合计算带隙的泛函。最后，我们演示了如何训练机器学习模型来准确预测带隙，使用结构和成分数据作为输入，以及从密度泛函理论中获得的近似带隙。
We conducted a large-scale density-functional theory study on the influence of the exchange-correlation functional in the calculation of electronic band gaps of solids. First, we use the large materials data set that we have recently proposed to benchmark 21 different functionals, with a particular focus on approximations of the meta-generalized-gradient family. Combining these data with the results for 12 functionals in our previous work, we can analyze in detail the characteristics of each approximation and identify its strong and/or weak points. Beside confirming that mBJ, HLE16 and HSE06 are the most accurate functionals for band gap calculations, we reveal several other interesting functionals, chief among which are the local Slater potential approximation, the GGA AK13LDA, and the meta-GGAs HLE17 and TASK. We also compare the computational efficiency of these different approximations. Relying on these data, we investigate the potential for improvement of a promising subset of functionals by varying their internal parameters. The identified optimal parameters yield a family of functionals fitted for the calculation of band gaps. Finally, we demonstrate how to train machine learning models for accurate band gap prediction, using as input structural and composition data, as well as approximate band gaps obtained from density-functional theory.