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 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.

JACS Au is a monthly open access multi-disciplinary journal devoted to the publication of manuscripts reporting significant research discoveries in all fields of chemistry. The journal considers submissions in traditional core fields such as analytical, physical, inorganic, and organic chemistry, as well as areas such as biological, medicinal, environmental, catalytic, computational, and theoretical chemistry; materials and nanoscience; chemical engineering, chemical education, and other multidisciplinary research as i…

According to the classification of Jacob's Ladder proposed by Perdew, density functional approximations (DFAs) on the top (fifth) rung add the information of the unoccupied Kohn–Sham orbitals, which hold the promise to enter the heaven of chemical accuracy. In other words, we expect that a much higher accuracy with a broader applicability than the existing DFAs would eventually be achieved on the fifth rung. Nonetheless, Jacob's Ladder itself does not offer a recipe for how to manipulate the unoccupied Kohn–Sham orbitals on the construction of a successful fifth rung DFA. In this article, we briefly review two successful types of the fifth rung DFAs, that is, random-phase approximation (RPA) and doubly hybrid approximation (DHA). The limitations of RPA and DHA will be introduced in the context of the so-called self-interaction error (SIE)/nondynamic correlation error (NCE) dile…

While being considered as the building block of ice on a hydrophobic metal surface, the global minimum of the water hexamer is still elusive, which has impeded our understanding of water/metal interfaces. Herein, we comprehensively investigate water hexamer on Cu(111) theoretically and propose the boat configuration as the new i…

-2019 Award for  Excellence in Scientific Research in Higher Education (Science and Technology),  First Class of the Natural Science Award.  

Prof. Xin Xu,  together with Prof. Yi Luo, chaired the 19th division of the 31st CCS Annual Meeting.