About
Prof. Xin Xu’s group is the only domestic research group devoted to the development of density functional theory in China. Our group has proposed a series of innovational functionals and applied them to some important systems in chemistry. Specifically, our group first proposed the X3LYP functional that contains the form for the exact exchange energy density for a density that decays with Gaussian-type behavior at the long-range. X3LYP can precisely describe the hydrogen bonding systems and has been implemented in Gaussian03/09/16, Jaguar, ADF, Crystal, Orca, etc. popular quantum chemical codes. X3LYP functional has also been introduced in many academic monographs and textbooks, including the domesti…
News
2020-09-01
Prof. Dr. Xin Xu has been appointed as the associate editor for JACS Au.
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…
2020-05-13
ON THE TOP RUNG OF JACOB’S LADDER OF DENSITY FUNCTIONAL THEORY: TOWARD RESOLVING THE DILEMMA OF SELF-INTERACTION ERROR AND NON-DYNAMIC CORRELATION ERROR
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…
2020-04-15
IDENTIFICATION OF WATER HEXAMER ON CU(111) SURFACES
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…
2019-12-10
NATURAL SCIENCE AWARD 2019
-2019 Award for  Excellence in Scientific Research in Higher Education (Science and Technology),  First Class of the Natural Science Award.  
2018-05-05
The 19th Division for Electronic Structure Theory and Methods
Prof. Xin Xu,  together with Prof. Yi Luo, chaired the 19th division of the 31st CCS Annual Meeting.  
2018-02-14
PNAS Vol. 115, 2018
  “Doubly  hybrid density functionals that correctly describe both density and energy for  atoms”, a newly published paper on PNAS.   …