JACS Au 2021 May 19;1(5):543-549. Epub 2021 Apr 19.
Collaborative Innovation Center of Chemistry for Energy Materials, Shanghai, Key Laboratory of Molecular Catalysis and Innovative Materials, MOE Key Laboratory of Computational Physical Sciences, Shanghai Key Laboratory of Bioactive Small Molecules, Department of Chemistry, Fudan University, Shanghai 200433, People's Republic of China.
While being widely used to understand the chemical reactions in heterogeneous catalysis or other multidisciplinary 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 TiO, and heterogeneous systems like CO adsorption on the NaCl(100) surface. Read More