期刊
JACS AU
卷 1, 期 5, 页码 543-549出版社
AMER CHEMICAL SOC
DOI: 10.1021/jacsau.1c00011
关键词
DFT; doubly hybrid approximation; periodic boundary conditions; condensed-matter systems
资金
- National Natural Science Foundation of China [21688102, 21973015, 91427301]
- Science Challenge Project [TZ2018004]
- Innovative research team of high-level local universities in Shanghai
- key laboratory program of the Education Commission of Shanghai Municipality [ZDSYS14005]
The study demonstrates that the accuracy of doubly hybrid approximations for molecules can be transferred to semiconductors and insulators, and is applicable to different chemical environments with good performance in first- and second-order response properties. This finding strengthens the predictive power of DFT and will inspire future development of density functional approximations with high accuracy and efficiency.
While being widely used to understand the chemical reactions in heterogeneous catalysis or other multi-disciplinary systems, a great challenge that semilocal and hybrid density functional approximations (DFAs) are facing is to deliver a uniformly accurate description for both finite and extended systems. Herein, we perform reliable and well-converged periodic calculations of two doubly hybrid approximations (DHAs), XYG3 and XYGJ-OS, and demonstrate that the good accuracy of DHAs achieved for molecules is transferable to the semiconductors and insulators. Such an accuracy is not only for energetic properties but also for the first- and second-order response properties, which is general for different kinds of chemical environments, including simple cubic bulks, perovskite-type transition metal oxides like TiO2, and heterogeneous systems like CO adsorption on the NaCl(100) surface. The present finding has strengthened the predictive power of DFT, which not only will inspire the future development of the top-rung DFAs but also will boost their applications in multidisciplinary studies with high accuracy and efficiency.
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