He Xiao's team make progress in DFT research


PANS publishes the achievement made by He's research team.

The research team led by Researcher He Xiao of School of Chemistry and Molecular Engineering, ECNU, have made progress in the research of Density Functional Theory (DFT) and present the revM06-L functional. According to He and his colleagues, revM06-L can be widely used in theoretic research of chemistry and condensed-matter physics.

Revised M06-L Functional for Improved Accuracy on Chemical Reaction Barrier Heights, Noncovalent Interactions, and Solid-State Physics, the research paper covering their achievement was published in Proceedings of the National Academy of Sciences of the United States of America (PNAS).

He Xiao (center) and Wang Ying(Left), Jin Xinsheng,  two other authors of the paper. 

Over the past 30 years, Kohn−Sham density functional theory (KS-DFT) has become the most robust and popular electronic structure method for chemistry and condensed-matter physics. However, the accuracy of KS-DFT depends on the quality of the exchange−correlation functional, and an exact functional is unknown. Much effort has been devoted to the development of better approximations to the exchange−correlation functional. Useful functionals should be accurate and economical to use, because the high performance-to-cost ratio is the leading driver of the widespread use of KS-DFT. Particularly well positioned on the performance-to-cost scale are functionals that depend only on local properties, which are called local functionals, especially by chemists. 

To achieve higher across-the-board accuracy and to improve the accuracy for chemical reaction barrier heights, noncovalent interactions, and lattice constants, He and his Colleagues reparameterized the M06-L functional by fitting to a larger database including both molecular and solid-state data. The resulting functional is named revM06-L, which gives both smoother potential energy curves and improved overall accuracy, especially for chemical reaction barrier heights, noncovalent interactions, and solid-state physics.

Readers interested in this research can read the attached full PDF.



East China Normal University